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

• ChemBase编号: 199404
• 分子式: C19H21Cl2N7O5
• 平均质量: 498.31994
• 单一同位素质量: 497.09812217
• SMILES: n1(c(nc2c1ncnc2N)N/N=C(/COc1c(cc(cc1)Cl)Cl)\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(/COc2ccc(cc2Cl)Cl)\C)nc2c1ncnc2N
• InChI: InChI=1S/C19H21Cl2N7O5/c1-8(6-32-11-3-2-9(20)4-10(11)21)26-27-19-25-13-16(22)23-7-24-17(13)28(19)18-15(31)14(30)12(5-29)33-18/h2-4,7,12,14-15,18,29-31H,5-6H2,1H3,(H,25,27)(H2,22,23,24)/b26-8+/t12-,14-,15-,18-/m1/s1
• InChIKey: CJQACVUJEJELMU-RDMUAEILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255314
• PubChem CID: 16399398

理论计算性质

• Acid pKa: 12.400284
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 1.5004274
• LogD (pH = 7.4): 1.563834
• Log P: 1.5661776
• 摩尔折射率: 120.1151 cm^3
• 极化性: 46.031857 Å^3
• 极化表面积: 173.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds