AG01CBCQ

804-30-8 | Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-

AG01CBCQ

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CAS Number	804-30-8
Catalog Number	AG01CBCQ(AGN-PC-0UH1CG)
Chemical Name	Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-
EC Number	212-357-1
IUPAC Name	N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide
InChI	InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
InChI Key	JTLXCMOFVBXEKD-FOWTUZBSSA-N
MDL Number	MFCD00867383
Molecular Formula	C17H26N4O3S2
Molecular Weight	398.5433
SMILES	O=CN(CC1=CN=C(C)N=C1N)/C(C)=C(SSCC2OCCC2)CCO
Synonyms	Disulfide, Thiamine Tetrahydrofurfuryl, Fursultiamin, Fursultiamin Hydrochloride, Fursultiamin Monohydrochloride, Fursultiamine, Hydrochloride, Fursultiamin, Monohydrochloride, Fursultiamin, Thiamine Tetrahydrofurfuryl Disulfide, FURSULTIAMINE, 804-30-8, Fursultiamin, Alinamin F, Diteftin, Adventan, Judolor, Linamin, TTFD, Thiamine tetrahydrofurfuryl disulfide, Retar B1, Retar-B(sub 1), Fursultiamine [INN:JAN], Thiamin tetrahydrofurfuryl disulfide, Tetrahydrofurfuryl thiamine disulfide, Fursultiaminum [INN-Latin], Fursultiamina [INN-Spanish], EINECS 212-357-1, BRN 0052964, Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-(((tetrahydro-2-furanyl)methyl)dithio)-1-butenyl)-, TTFD hydrochloride, Fursutiamine, Fursultiamina, Fursultiaminum, Fursultiamine HCl, Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)-, Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-, N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)formamide, N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-4-hydroxy-1-methyl-2-(tetrahydrofuran-2-ylmethyldisulfanyl)but-1-enyl]formamide, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide, C17H26N4O3S2, NCGC00188432-01, AC1MHE5S, Prestwick2_001007, Prestwick3_001007, DSSTox_CID_3084, AC1Q6QN9, DSSTox_RID_76867, DSSTox_GSID_23084, SCHEMBL24002, SCHEMBL24003, BSPBio_001133, 5-25-12-00167 (Beilstein Handbook Reference), MLS006010098, BPBio1_001247, CHEMBL1740659, CHEBI:91836, CHEBI:135636, JTLXCMOFVBXEKD-FOWTUZBSSA-N, HY-B2082, Tox21_112989, MFCD00867383, AKOS015961066, AC-4505, CS-8111, DB08966, NCGC00179291-01, AN-11920, AS-14765, BC205161, CAS-804-30-8, LS-69422, M514, SC-65526, SMR001827667, AB00443520, 804F308, A839907, I05-0052, Q-201140, BRD-A71157293-003-03-5, (E)-N-((4-amino-2-methylpyrimidin-5-yl)methyl)-N-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[(E)-5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-{(1E)-4-hydroxy-1-methyl-2-[(tetrahydrofuran-2-ylmethyl)disulfanyl]but-1-en-1-yl}formamide, N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-N-[(E)-5-oxidanyl-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]methanamide, Fursultiamin Hydrochloride, fursultiamine hydrochloride, Hydrochloride, Fursultiamin, Fursultiamin Monohydrochloride, UNII-05J61265PX, Monohydrochloride, Fursultiamin, Disulfide, Thiamine Tetrahydrofurfuryl, 05J61265PX, C17-H26-N4-O3-S2, CID3002119, D005666, Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]-, Formamide,N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-,

Complexity	481
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	398.145g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	398.54g/mol
Monoisotopic Mass	398.145g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	152A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	0.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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