T5X

2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol

Created: 2007-10-25
Last modified:  2020-06-05

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Chemical Details

Formal Charge1
Atom Count70
Chiral Atom Count4
Bond Count71
Aromatic Bond Count11
2D diagram of T5X
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Chemical Component Summary

Name2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia zol-3-ium-2-yl}-5-O-phosphono-D-xylitol
SynonymsD-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
Systematic Name (OpenEye OEToolkits)2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(2S,3S,4R)-1,2,3,4-tetrahydroxy-5-phosphonooxy-pentan-2-yl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC17 H30 N4 O15 P3 S
Molecular Weight655.424
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=P(O)(O)OCC(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
SMILESCACTVS3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
SMILESOpenEye OEToolkits1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=O)(O)O)O)O)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)(CO)[C@@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](COP(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1
InChIKeyInChI1.03 CRLXIEJPMQNLRP-IFIJOSMWSA-O

Related Resource References

Resource NameReference
PubChem 23624233