THY

C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE

Created:	2004-11-30
Last modified:	2012-01-05

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1 entries where THY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	2
Bond Count	61
Aromatic Bond Count	11

2D diagram of THY

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Chemical Component Summary
Name	C2-1-HYDROXY-2-METHYL-BUTYL-THIAMIN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)	2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-[(2S)-1-hydroxy-2-methyl-butyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Formula	C₁₇ H₂₈ N₄ O₈ P₂ S
Molecular Weight	510.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)CC)[n+](c1C)Cc2cnc(nc2N)C
SMILES	CACTVS	3.385	CC[CH](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILES	OpenEye OEToolkits	1.7.5	CCC(C)[C-](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O
Canonical SMILES	CACTVS	3.385	CC[C@H](C)[C-](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILES	OpenEye OEToolkits	1.7.5	CC[C@H](C)[C-](c1[n+](c(c(s1)CCO[P@](=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)O
InChI	InChI	1.03	InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,22H,5-7,9H2,1-4H3,(H,26,27)(H2,18,19,20)(H2,23,24,25)/t10-/m0/s1
InChIKey	InChI	1.03	MZVVOGXJVCPANP-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	139033535

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