T6F

2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol

Created:2007-10-26
Last modified:  2021-03-01

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Chemical Details

Formal Charge1
Atom Count74
Chiral Atom Count5
Bond Count75
Aromatic Bond Count11
2D diagram of T6F

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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-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
SynonymsD-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT
Systematic Name (OpenEye OEToolkits)2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-phosphonooxy-hexan-2-yl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC18 H32 N4 O16 P3 S
Molecular Weight685.45
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OCC(O)C(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)[CH](O)CO[P](O)(O)=O)c(N)n1
SMILESOpenEye OEToolkits1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(C(COP(=O)(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)[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]([C@@H](COP(=O)(O)O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C18H31N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12,14-15,23-27H,3-4,6-8H2,1-2H3,(H6-,19,20,21,28,29,30,31,32,33,34,35)/p+1/t12-,14-,15+,18+/m1/s1
InChIKeyInChI1.03 AJFWOWNNZFXSES-TXPWEPMLSA-O

Related Resource References

Resource NameReference
PubChem 49867720