phosphoribosyl-ATP (HCID 1009)

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基本情報

標準SMILES: Nc1c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2nc[n+]1C1OC(COP(=O)(O)O)C(O)C1O
InChIKey: KYTPWZMUSLPBJZ-UHFFFAOYSA-O
分子式: C15H26N5O20P4+
平均分子量: 720.28 g/mol
単同位体質量: 720.01216123

概要

Phosphoribosyl-ATP is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

名称と識別子

優先名称: phosphoribosyl-ATP
IUPAC: [[5-[6-amino-1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-1-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

名称と別名

6-amino-9-(3,4-dihydroxy-5-(((hydroxy(((hydroxy(phosphonooxy)phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-2-yl)-1-(3,4-dihydroxy-5-((phosphonooxy)methyl)oxolan-2-yl)-9H-1$l^(5),3,7,9-purin-1-ylium6-amino-9-[3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-1$l^{5},3,7,9-purin-1-yliumRefChem:10953296-amino-9-(3,4-dihydroxy-5-(((hydroxy(((hydroxy(phosphonooxy)phosphoryl)oxy))phosphoryl)oxy)methyl)oxolan-2-yl)-1-(3,4-dihydroxy-5-((phosphonooxy)methyl)oxolan-2-yl)-9H-1lambda5-purin-1-yliumphosphoribosyl-ATPDTXSID8013437326-amino-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]-1-(5-O-phosphonopentofuranosyl)-9H-purin-1-ium

データベース識別子

PubChem CID: 1009
DTXSID: DTXSID801343732

物性

構造計算による物性

XLogP: -8.8
極性表面積: 387 Å²
水素結合供与体数: 11
水素結合受容体数: 23
回転可能結合数: 12
重原子数: 44
形式電荷: 1
複雑度: 1,220

化合物ノート

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