(2R,3R,4S,5R)-2-{2-amino-6-hydroxy-8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 183366
• 分子式: C17H27N7O5
• 平均质量: 409.44018
• 单一同位素质量: 409.207367
• SMILES: n1(c(nc2c1nc(nc2O)N)N1CCN(CC1)C(C)C)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1nc(N)nc2O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H27N7O5/c1-8(2)22-3-5-23(6-4-22)17-19-10-13(20-16(18)21-14(10)28)24(17)15-12(27)11(26)9(7-25)29-15/h8-9,11-12,15,25-27H,3-7H2,1-2H3,(H3,18,20,21,28)/t9-,11-,12-,15-/m1/s1
• InChIKey: MXUWOPKTHSKITL-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-{2-amino-6-hydroxy-8-[4-(propan-2-yl)piperazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-[2-amino-6-hydroxy-8-(4-isopropylpiperazin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164239276
• PubChem CID: 16395688

理论计算性质

• Acid pKa: 11.510017
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -2.917048
• LogD (pH = 7.4): -1.1437004
• Log P: -0.30294675
• 摩尔折射率: 104.2419 cm^3
• 极化性: 39.951366 Å^3
• 极化表面积: 166.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds