Phenolphthaleindibutyrate

HCID 181

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIKey: ZSLZBFCDCINBPY-UHFFFAOYSA-N
分子式: C23H38N7O17P3S
平均分子量: 809.6 g/mol
単同位体質量: 809.12577365

概要

Phenolphthaleindibutyrate has been reported in Homo sapiens with data available.

名称と識別子

優先名称: Phenolphthaleindibutyrate
IUPAC: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate

名称と別名

PHENOLPHTHALEINDIBUTYRATERefChem:1094955S-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) ethanethioateAcetyl Coenzyme A, Free acidAcetyl-CoenzymeA102029-73-2SCHEMBL822955orb2813634SCHEMBL29518048DTXSID00861618MFCD00068394C300009

名称をさらに表示

S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate

データベース識別子

PubChem CID: 181
DTXSID: DTXSID00861618

物性

構造計算による物性

XLogP: -5.6
極性表面積: 389 Å²
水素結合供与体数: 9
水素結合受容体数: 22
回転可能結合数: 20
重原子数: 51
形式電荷: 0
複雑度: 1,380