WWF

C2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN

Created: 2004-11-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count61
Chiral Atom Count2
Bond Count62
Aromatic Bond Count11
2D diagram of WWF
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Chemical Component Summary

NameC2-1-HYDROXY-3-METHYL-BUTYL-THIAMIN
Systematic Name (OpenEye OEToolkits)2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-[(1R)-1-hydroxy-3-methyl-butyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC17 H29 N4 O8 P2 S
Molecular Weight511.447
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)CC(C)C
SMILESCACTVS3.341CC(C)C[CH](O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILESOpenEye OEToolkits1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CC(C)C)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 CC(C)C[C@@H](O)c1sc(CCO[P@](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@H](CC(C)C)O)CCO[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1/t14-/m1/s1
InChIKeyInChI1.03 OZAWOYZVNPQFFO-CQSZACIVSA-O

Related Resource References

Resource NameReference
PubChem 11840994