Chem
J-GLOBAL ID：200907023026529425   Nikkaji number：J2.755.812G

3-Carboxy-1-hydroxypropyl-ThPP

二りん酸β-[2-[[2-(3-カルボキシ-1-ヒドロキシプロピル)-3-(4-アミノ-2-メチル-5-ピリミジニルメチル)チアゾール-3-イウム]5-イル]エチル]
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C15H23N3[N+]O10P2S
Molecular formula furigana： C15-H23-N4-O10-P2-S
Molecular weight： 513.370
InChI： InChI=1S/C15H22N4O10P2S/c1-9-17-6-10(14(16)18-9)7-19-8-11(32-15(19)12(20)2-3-13(21)22)4-5-28-31(26,27)29-30(23,24)25/h6,8,12,20H,2-5,7H2,1H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p+1
InChI key： KWIBUHUCLMFNHF-UHFFFAOYSA-O
SMILES： Cc1ncc(C[n+]2cc(CCOP(=O)(O)OP(=O)(O)O)sc2C(O)CCC(=O)O)c(N)n1
Systematic name  (3)：
  • 二りん酸β-[2-[[2-(3-カルボキシ-1-ヒドロキシプロピル)-3-(4-アミノ-2-メチル-5-ピリミジニルメチル)チアゾール-3-イウム]5-イル]エチル]
  • 3-[(4-アミノ-2-メチルピリミジン-5-イル)メチル]-2-(3-カルボキシ-1-ヒドロキシプロピル)-5-(2-{[ヒドロキシ(ホスホノオキシ)ホスホリル]オキシ}エチル)-1,3-チアゾール-3-イウム
  • 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(3-carboxy-1-hydroxypropyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium
Other name (2)：
  • Diphosphoric acid β-[2-[[2-(3-carboxy-1-hydroxypropyl)-3-(4-amino-2-methyl-5-pyrimidinylmethyl)thiazole-3-ium]5-yl]ethyl] ester
  • 3-Carboxy-1-hydroxypropyl-ThPP
KEGG COMPOUND： C05381
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