THW

C2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE

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

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count60
Aromatic Bond Count17
2D diagram of THW
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Chemical Component Summary

NameC2-1-HYDROXYPHENYL-THIAMIN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(hydroxy-phenyl-methyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC19 H24 N4 O8 P2 S
Molecular Weight530.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(O)OCCc2sc([C-](O)c1ccccc1)[n+](c2C)Cc3cnc(nc3N)C
SMILESCACTVS3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1
SMILESOpenEye OEToolkits1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.341 Cc1ncc(C[n+]2c(C)c(CCO[P@@](O)(=O)O[P](O)(O)=O)sc2[C-](O)c3ccccc3)c(N)n1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C-](c3ccccc3)O)CCO[P@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C19H24N4O8P2S/c1-12-16(8-9-30-33(28,29)31-32(25,26)27)34-19(17(24)14-6-4-3-5-7-14)23(12)11-15-10-21-13(2)22-18(15)20/h3-7,10,24H,8-9,11H2,1-2H3,(H,28,29)(H2,20,21,22)(H2,25,26,27)
InChIKeyInChI1.03 ZOLUTNQCUQSPSG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73122536