1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride

HCID 66737178
ノート反応
部分構造検索類似構造を探す

基本情報

標準SMILES
CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cn(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIKey
AGAFTVCKVUDMLN-JTOLXFSMSA-N
分子式
C37H45ClN14O3
平均分子量
769.3 g/mol
単同位体質量
768.348759

名称と識別子

優先名称
1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride
IUPAC
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(1-methylimidazol-4-yl)methyl]urea;hydrochloride

名称と別名

SCHEMBL591498AGAFTVCKVUDMLN-JTOLXFSMSA-N1-((r)-1-{6-(2,2-diphenyl-ethylamino)-9-[(1r,2s,3r,4s)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9h purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1h-imidazol-4-ylmethyl)-urea hydrochloride1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride

データベース識別子

PubChem CID
66737178

物性

構造計算による物性

極性表面積
202 Ų
水素結合供与体数
6
水素結合受容体数
12
回転可能結合数
12
重原子数
55

関連反応

1 件
反応記録を作成

化合物ノート

読み込み中…