(3RS,4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol (HCID 12111412)

基本情報

標準SMILES: CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)C(O)C(C)C
InChIKey: AGGGWZCOULSEER-ATNAJCNCSA-N
分子式: C21H31N7O
平均分子量: 397.5 g/mol
単同位体質量: 397.25900864

名称と識別子

優先名称: (3RS,4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
IUPAC: (4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol

名称と別名

CHEMBL1922210SCHEMBL1376090AGGGWZCOULSEER-ATNAJCNCSA-NBDBM50358236(3RS, 4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol(3RS,4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-olUS8846696, (3RS,4S)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol

データベース識別子

PubChem CID: 12111412
ChEMBL: CHEMBL1922210

物性

構造計算による物性

XLogP: 3.5
極性表面積: 101 Å²
水素結合供与体数: 3
水素結合受容体数: 7
回転可能結合数: 9
重原子数: 29
形式電荷: 0
複雑度: 492

化合物ノート

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