2-[(2E)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)propoxy]benzamide

• ChemBase编号: 201949
• 分子式: C20H24N8O6
• 平均质量: 472.45456
• 单一同位素质量: 472.18188053
• SMILES: n1(c(nc2c1ncnc2N)N/N=C(/COc1c(C(=O)N)cccc1)\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(N/N=C(/COc2ccccc2C(=O)N)\C)nc2c1ncnc2N
• InChI: InChI=1S/C20H24N8O6/c1-9(7-33-11-5-3-2-4-10(11)17(22)32)26-27-20-25-13-16(21)23-8-24-18(13)28(20)19-15(31)14(30)12(6-29)34-19/h2-5,8,12,14-15,19,29-31H,6-7H2,1H3,(H2,22,32)(H,25,27)(H2,21,23,24)/b26-9+/t12-,14-,15-,19-/m1/s1
• InChIKey: YWRHPNSKEWLQBJ-SPSQGXLZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2E)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)propoxy]benzamide
• IUPAC传统名: 2-[(2E)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl}hydrazin-1-ylidene)propoxy]benzamide

登记号

• PubChem SID: 164257859
• PubChem CID: 16399969

理论计算性质

• Acid pKa: 12.38051
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.8689693
• LogD (pH = 7.4): -0.79673123
• Log P: -0.7912714
• 摩尔折射率: 119.5839 cm^3
• 极化性: 45.05305 Å^3
• 极化表面积: 216.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds