THV

C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE

Created: 2004-11-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count58
Aromatic Bond Count11
2D diagram of THV
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Chemical Component Summary

NameC2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxy-2-methyl-propyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC16 H26 N4 O8 P2 S
Molecular Weight496.412
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C
SMILESCACTVS3.341CC(C)[C-](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-](C(C)C)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 CC(C)[C-](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-](C(C)C)O)CCO[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)
InChIKeyInChI1.03 VBABUKBBNKNHAI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73122535