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

• ChemBase编号: 201686
• 分子式: C18H21N7O6
• 平均质量: 431.40264
• 单一同位素质量: 431.15533143
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1c(c(OC)ccc1)O)[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/c2cccc(c2O)OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O6/c1-30-9-4-2-3-8(12(9)27)5-22-24-18-23-11-15(19)20-7-21-16(11)25(18)17-14(29)13(28)10(6-26)31-17/h2-5,7,10,13-14,17,26-29H,6H2,1H3,(H,23,24)(H2,19,20,21)/b22-5+/t10-,13-,14-,17-/m1/s1
• InChIKey: BCAZVYQDWDEVQV-OHIHDDHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-{6-amino-8-[(E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]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-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

登记号

• PubChem SID: 164257596
• PubChem CID: 16399906

理论计算性质

• Acid pKa: 9.258125
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.14948174
• LogD (pH = 7.4): -0.056105647
• Log P: -0.040583517
• 摩尔折射率: 109.4347 cm^3
• 极化性: 40.961845 Å^3
• 极化表面积: 193.39 Å^2
• 可自由旋转的化学键: 6
• 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