AG0039PY

59-05-2 | (S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid

AG0039PY

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CAS Number	59-05-2
Catalog Number	AG0039PY(AGN-PC-0SR89V)
Chemical Name	(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid
EC Number	200-413-8
IUPAC Name	(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
InChI	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChI Key	FBOZXECLQNJBKD-ZDUSSCGKSA-N
MDL Number	MFCD00150847
Molecular Formula	C20H22N8O5
Molecular Weight	454.4393
NSC Number	740
SMILES	O=C(O)[C@@H](NC(C1=CC=C(N(CC2=NC3=C(N)N=C(N)N=C3N=C2)C)C=C1)=O)CCC(O)=O
UN Number	3249
UNII	YL5FZ2Y5U1
Synonyms	Amethopterin, Dicesium Salt Methotrexate, Hydrate, Methotrexate, Methotrexate, Methotrexate Hydrate, Methotrexate Sodium, Methotrexate, (D)-Isomer, Methotrexate, (DL)-Isomer, Methotrexate, Dicesium Salt, Methotrexate, Disodium Salt, Methotrexate, Sodium Salt, Mexate, Sodium, Methotrexate, methotrexate, 59-05-2, Abitrexate, Rheumatrex, Amethopterin, Metatrexan, Hdmtx, Trexall, Mexate, Methylaminopterinum, Methotrexatum, Antifolan, Metotrexato, Methylaminopterin, MTX, (S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid, Amethopterine, Methotrexat, Maxtrex, Rasuvo, A-Methopterin, L-Amethopterin, A-Methpterin, Amethopterin L-, Folex-Pfs, Methotrexat-Ebewe, N-Bismethylpteroylglutamic acid, Methotrexate, L-, Folex, Methoxtrexate, NCI-C04671, Emtexate, Metotressato [DCIT], Methotextrate, METHOTREXATE SODIUM, Mexate-Aq, NSC-740, CL-14377, 4-Amino-10-methylfolic acid, UNII-YL5FZ2Y5U1, 133073-73-1, Methotrexatum [INN-Latin], Metotrexato [INN-Spanish], EMT 25,299, CCRIS 1109, 4-Aminomethylpteroylglutamic acid, HSDB 3123, TCMDC-125858, (+)-4-Amino-10-methylfolic acid, Abitrexate (Methotrexate), EINECS 200-413-8, NSC 740, R 9985, YL5FZ2Y5U1, CHEMBL34259, (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, AI3-25299, NSC740, X 133, 4-Amino-N(sup 10)-methylpteroylglutamic acid, CHEBI:44185, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid, (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid, N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid, CL14377, Antifolan hydrate, MTX hydrate, Kyselina 4-amino-N(sup 10)-methylpteroylglutamova [Czech], NCGC00025060-04, C20H22N8O5, CL 14377, 4-amino-N(10)-methylpteroylglutamic acid, DSSTox_CID_822, N-(p-(((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid, MFCD00150847, N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamicacid, DSSTox_RID_75810, Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova [Czech], L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid, N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid, DSSTox_GSID_20822, Methylaminopterin hydrate, Fauldexato, Medsatrexate, Methoblastin, Metotressato, Brimexate, Emthexat, Emthexate, Lantarel, Lumexon, Metrotex, Novatrex, Otrexup, Tremetex, Trexeron, Trixilem, Metex, Texate, MLS001401431, (4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid, [3H]methotrexate, Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-, SMR000112001, [3H]-methotrexate, 4-Amino-10-methylfolic acid hydrate, SR-01000075682, SMR000449324, Arbitrexate, FBOZXECLQNJBKD-UHFFFAOYSA-N, Methotrate, Metolate, Nordimet, Xatmep, Intradose-MTX, 1dhi, 1dhj, 2drc, 4ocx, (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid, N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid, N-{4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl}-L-glutamic acid, CAS-59-05-2, Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova, MPI-2505, Prestwick_322, Methotrexate [USAN:INN:BAN:JAN], Otrexup (TN), Xatmep (TN), folic acid antagonist, An-PDN, Methylaminopterin; MTX, DL-Amethopterin hydrate, Intrathecal methotrexate, Methotrexate [USAN:USP:INN:BAN:JAN], Spectrum_001836, Tocris-1230, 4kn0, WR-19039, Prestwick0_000135, Prestwick1_000135, Prestwick2_000135, Spectrum2_001077, Spectrum3_000497, Spectrum4_000616, Spectrum5_000958, Methotrexate - Abitrexate, L(+)-Amethopterin hydrate, NCIMech_000767, SCHEMBL3711, BIDD:PXR0175, Lopac0_000020, KBioGR_001172, KBioSS_002341, KSC269O8T, Kyselina 4-amino-N(sup 10)-methylpteroylglutamova, MLS000049968, MLS002154208, DivK1c_000114, SPBio_001094, SPBio_002149, AC1L2R79, cid_126941, cid_165528, GTPL4674, GTPL4815, DTXSID4020822, SCHEMBL12421860, BDBM18050, BDBM66082, CTK1G9789, HMS500F16, KBio1_000114, KBio2_002338, KBio2_004906, KBio2_007474, KBio3_001493, Methotrexate (JP17/USP/INN), AOB5585, FBOZXECLQNJBKD-ZDUSSCGKSA-N, g301, NINDS_000114, Bio1_000486, Bio1_000975, Bio1_001464, HMS1568K12, HMS2095K12, HMS2233O18, HMS3260C21, HMS3678L07, HMS3712K12, ACT03341, APC-2002, BCP13701, KS-00000L8X, MPI-5004, ZINC1529323, Tox21_110944, Tox21_300269, Tox21_500020, ANW-72813, CCG-35800, LS-249, MFCD00064370, s1210, STL535338, AKOS016340329, Tox21_110944_1, AB02593, ACN-050905, CS-1732, DB00563, KS-5093, LP00020, MCULE-6523054194, RTR-020497, IDI1_000114, SMP2_000020, (methyl)amino)benzamido)pentanedioic acid, NCGC00025060-01, NCGC00025060-02, NCGC00025060-03, NCGC00025060-05, NCGC00025060-06, NCGC00025060-07, NCGC00025060-08, NCGC00025060-09, NCGC00025060-10, NCGC00025060-11, NCGC00025060-12, NCGC00025060-13, NCGC00025060-15, NCGC00025060-16, NCGC00254216-01, NCGC00260705-01, AJ-26587, BC202627, BR-77824, HY-14519, SC-19293, EU-0100020, FT-0082628, FT-0601523, SW198601-3, Methotrexate 1.0 mg/ml in Dimethyl Sulfoxide, 1771-EP0930075A1, 1771-EP2269989A1, 1771-EP2269994A1, 1771-EP2270001A1, 1771-EP2270008A1, 1771-EP2270018A1, 1771-EP2270505A1, 1771-EP2272825A2, 1771-EP2272827A1, 1771-EP2272832A1, 1771-EP2275413A1, 1771-EP2275420A1, 1771-EP2277565A2, 1771-EP2277566A2, 1771-EP2277567A1, 1771-EP2277568A2, 1771-EP2277569A2, 1771-EP2277570A2, 1771-EP2277865A1, 1771-EP2277876A1, 1771-EP2280012A2, 1771-EP2281563A1, 1771-EP2281815A1, 1771-EP2287156A1, 1771-EP2289892A1, 1771-EP2289894A2, 1771-EP2292233A2, 1771-EP2292280A1, 1771-EP2292595A1, 1771-EP2292614A1, 1771-EP2292615A1, 1771-EP2292617A1, 1771-EP2295055A2, 1771-EP2295416A2, 1771-EP2295426A1, 1771-EP2295427A1, 1771-EP2298743A1, 1771-EP2298748A2, 1771-EP2298764A1, 1771-EP2298765A1, 1771-EP2298768A1, 1771-EP2298772A1, 1771-EP2298778A1, 1771-EP2298780A1, 1771-EP2301928A1, 1771-EP2301933A1, 1771-EP2305243A1, 1771-EP2305640A2, 1771-EP2305642A2, 1771-EP2305660A1, 1771-EP2305668A1, 1771-EP2305671A1, 1771-EP2305679A1, 1771-EP2305689A1, 1771-EP2308833A2, 1771-EP2308839A1, 1771-EP2308855A1, 1771-EP2308861A1, 1771-EP2311453A1, 1771-EP2311807A1, 1771-EP2311808A1, 1771-EP2311825A1, 1771-EP2311827A1, 1771-EP2311829A1, 1771-EP2311840A1, 1771-EP2311842A2, 1771-EP2311850A1, 1771-EP2314590A1, 1771-EP2316459A1, 1771-EP2316832A1, 1771-EP2316833A1, 1771-EP2316834A1, 1771-EP2371811A2, 1771-EP2374454A1, 5947-EP0930075A1, 5947-EP2269994A1, 5947-EP2289892A1, 73M731, A-2190, A10021, C01937, D00142, J10045, DL-4-Amino-N10-methylpteroylglutamic acid hydrate, SR-01000597411, W-60383, (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl), I06-2098, Q-201366, SR-01000075682-1, SR-01000075682-2, SR-01000075682-6, SR-01000597411-1, W-105347, 2,2'-(9,10-anthracenediylidene)-bis-propanedinitrile, BRD-K59456551-001-09-3, BRD-K59456551-001-11-9, I14-18123, WLN: T66 BN DN GN JNJ CZ EZ H1N1&R DVMYVQ2VQ, Z1541638527, UNII-99ITO15X8S component FBOZXECLQNJBKD-ZDUSSCGKSA-N, Methotrexate, European Pharmacopoeia (EP) Reference Standard, Methotrexate, United States Pharmacopeia (USP) Reference Standard, Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, L-(+)-, L-Glutamic acid,4-diamino-6-pteridinyl)methyl]- methylamino]benzoyl]-, L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-,hydrate(9ci), L-Glutamicacid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, Methotrexate for peak identification, European Pharmacopoeia (EP) Reference Standard, Methotrexate for system suitability, European Pharmacopoeia (EP) Reference Standard, Methotrexate, Pharmaceutical Secondary Standard; Certified Reference Material, N-[4-[[(2,4-Diamino-6-pteridinyl)methyl] methylamino]benzoyl]-L-glutamic acid, (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate, (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate, (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate, (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate, 70359-39-6, L-Glutamic acid,N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, hydrate (9CI), Methotrexate, PharmaGrade, Manufactured under appropriate controls for use as a raw material in pharma or biopharmaceutical production, meets EP, USP testing specifications, Ledertrexate, Methopterin, Methotrexate hydrate, Methotrexate Lpf, Farmitrexat, Folex Pfs, alpha-Methopterin, methotrexat-, D-Amethopterin, Mexate-Aq Preserved, Methotrexate 100mg, Sodium, Methotrexate, Hydrate, Methotrexate, METHOTREXATEHYDRATE, Methotrexate, Sodium Salt, Dicesium Salt Methotrexate, Methotrexate, (D)-Isomer, D07ALU, D0D3DU, D0SV8E, Methotrexate, (DL)-Isomer, Methotrexate, Dicesium Salt, Methotrexate, Disodium Salt, Methotrexate Preservative Free, TCMDC-123832, TCMDC-125488, DRG-0024, Methotrexate [USAN:BAN:INN:JAN], CID126941, NA2811, UN2811, C20-H22-N8-O5, Methotrexate hydrate, 99% - 1G 1g, 4-Amino-N10-methylpteroylglutamic acid, METHOTREXATE SODIUM PRESERVATIVE FREE, A4347, G-301, A 6770, D008727, L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, 51865-79-3, 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS], N-(4-{[(2,4-Diaminopteridin-1-Ium-6-Yl)methyl](Methyl)amino}benzoyl)-L-Glutamic Acid, 142155-43-9, MT1,

Complexity	704
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	454.171g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	454.447g/mol
Monoisotopic Mass	454.171g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	211A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H317-H319-H350-H360
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 1544

Certificate of Analysis

Lot Number