1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride (HCID 66630470)

基本情報

標準SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)c5ccc6c(c5)nnn6C)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey: WCPCWAZIHUOEJT-OGMIHDCZSA-N
分子式: C39H44ClN11O6
平均分子量: 798.3 g/mol
単同位体質量: 797.3164559

名称と識別子

優先名称: 1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride
IUPAC: N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-1-methylbenzotriazole-5-carboxamide;hydrochloride

名称と別名

SCHEMBL241462WCPCWAZIHUOEJT-OGMIHDCZSA-N1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride

データベース識別子

PubChem CID: 66630470

物性

構造計算による物性

極性表面積: 229 Å²
水素結合供与体数: 8
水素結合受容体数: 13
回転可能結合数: 11
重原子数: 57
形式電荷: 0
複雑度: 1,320

化合物ノート

読み込み中…