[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

HCID 439335

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS
InChIKey: KDTSHFARGAKYJN-DRCCLKDXSA-N
分子式: C21H35N7O13P2S
平均分子量: 687.6 g/mol

概要

See also: Dephospho-coa (annotation moved to).

名称と識別子

優先名称: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate

名称と別名

3'-Dephospho coenzyme A[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate3'-Dephosphocoenzyme ASCHEMBL29387036

データベース識別子

PubChem CID: 439335
Nikkaji: J1.121.279D

物性

構造計算による物性

XLogP: -4.7
極性表面積: 301 Å²
水素結合供与体数: 9
水素結合受容体数: 18
回転可能結合数: 16
重原子数: 44
形式電荷: 0
複雑度: 1,100