BFT

S-BENZOYLTHIAMINE O-MONOPHOSPHATE

Created:	2006-07-20
Last modified:	2020-06-05

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1 entries where BFT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	12

2D diagram of BFT

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Chemical Component Summary
Name	S-BENZOYLTHIAMINE O-MONOPHOSPHATE
Synonyms	BENFOTIAMINE
Systematic Name (OpenEye OEToolkits)	S-[4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-1-phosphonooxy-pentan-3-yl] benzenecarbothioate
Formula	C₁₉ H₂₅ N₄ O₆ P S
Molecular Weight	468.464
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C
SMILES	CACTVS	3.341	C[CH]([CH](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2
Canonical SMILES	CACTVS	3.341	C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2
InChI	InChI	1.03	InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1
InChIKey	InChI	1.03	ZVFWYYRSRJTRQB-SUMWQHHRSA-N

Related Resource References

Resource Name	Reference
PubChem	49866698

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