AG001E2I

146464-95-1 | L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-

AG001E2I

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CAS Number	146464-95-1
Catalog Number	AG001E2I(AGN-PC-0PYSQ7)
Chemical Name	L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-
IUPAC Name	(2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
InChI	InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
InChI Key	OGSBUKJUDHAQEA-WMCAAGNKSA-N
MDL Number	MFCD00920897
Molecular Formula	C23H23N7O5
Molecular Weight	477.4726
NSC Number	754230
SMILES	NC1=NC2=NC=C(N=C2C(=N1)N)CC(CC#C)C1=CC=C(C(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1
Synonyms	10-propargyl-10-deazaaminopterin, pralatrexate, Pralatrexate, 146464-95-1, Folotyn, 10-Propargyl-10-deazaaminopterin, Pralatrexate(Folotyn), HSDB 7786, PDX, N-(4-(1-((2,4-Diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-L-glutamic acid, (2S)-2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioic acid, CHEBI:71223, NCGC00242596-01, N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-L-glutamic Acid, (2S)-2-((4-((1RS)-1-((2,4-Diaminopteridin-6-yl)methyl)but-3-ynyl)benzoyl)amino)pentanedioic acid, N-{4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}-L-glutamic acid, (2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl}amino)pentanedioic acid, (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid, Folotyn (TN), Pralatrexate [USAN:INN], pralatrexato, pralatrexatum, N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butynyl]benzoyl]-L-glutamic Acid, Pralatrexate(Folotyn)/, AC1L3WHA, DSSTox_CID_28504, DSSTox_RID_82776, DSSTox_GSID_48578, SCHEMBL21633, GTPL6840, Pralatrexate (JAN/USAN/INN), CHEMBL1201746, DTXSID3048578, SCHEMBL15075302, KS-00001CSH, OGSBUKJUDHAQEA-WMCAAGNKSA-N, BCPP000101, EX-A2142, Tox21_112906, 2667AH, ABP000543, MFCD00920897, NSC754230, s1497, AKOS015966891, AM84423, AN-6340, API0005288, CS-0504, DB06813, NSC-754230, QC-3214, SB17353, AC-28388, AK162224, HY-10446, SC-21536, AB0095450, AB2000123, AX8248565, CAS-146464-95-1, FT-0673988, ST24049028, SW220187-1, D05589, AB00443251-02, AB00443251_04, 464P951, SR-01000941578, J-008227, SR-01000941578-1, (4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoyl)-L-glutamic acid, L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)-3-butynyl)benzoyl)-, L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-, (2S)-2-[[4-[1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid, Pralatrexate [USAN], D02LWU, UNII-A8Q8I19Q20, A8Q8I19Q20, C23H23N7O5, CID148121, RW3961, C23-H23-N7-O5, W-5219, C418863, N-(4-{1-[(2,4-diaminopteridin-6-yl)methyl]but-3-yn-1-yl}benzoyl)-L-glutamic acid, (2S)-2-[[4-[(1RS)-1-[(2,4-diaminopteridin-6-yl)methyl]but-3-ynyl]benzoyl]amino]pentanedioic acid,

Complexity	809
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	477.176g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	477.481g/mol
Monoisotopic Mass	477.176g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	207A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	-0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H360
Packing Group	Ⅲ
Precautionary statements	P201-P202-P264-P270-P280-P301+P310+P330-P308+P313-P405-P501
UN Code	UN 2811

Certificate of Analysis

Lot Number