TP8

5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM


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Chemical Component Summary

Name5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM
SynonymsPUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
Identifiers[(Z)-3-hydroxy-3-[5-[2-[(hydroxy-oxido-phosphoryl)oxy-oxido-phosphoryl]oxyethyl]-3-[[(5S)-4-imino-2-methyl-5H-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-2-yl]prop-2-enyl] hydrogen phosphate
FormulaC15 H21 N4 O12 P3 S
Molecular Weight574.333
TypeNON-POLYMER
Isomeric SMILES[H]/N=C/1\[C@H](C=NC(=N1)C)C[n+]2c(c(sc2/C(=C/CO[P@](=O)(O)[O-])/O)CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])C
InChIInChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+
InChIKeyIYJJFPCOWJABBY-AOCMNYQTSA-L

Chemical Details

Formal Charge-2
Atom Count56
Chiral Atom Count1
Bond Count57
Aromatic Bond Count5