(2R,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; 1-(dimethylamino)propan-2-ol; 4-acetamidobenzoic acid

• ChemBase编号: 171845
• 分子式: C24H34N6O9
• 平均质量: 550.56156
• 单一同位素质量: 550.2387267
• SMILES: n1cnc2c(c1O)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O.c1(ccc(cc1)C(=O)O)NC(=O)C.C(CN(C)C)(O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)O.CC(CN(C)C)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O
• InChI: InChI=1S/C10H12N4O5.C9H9NO3.C5H13NO/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18;1-6(11)10-8-4-2-7(3-5-8)9(12)13;1-5(7)4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);2-5H,1H3,(H,10,11)(H,12,13);5,7H,4H2,1-3H3/t4-,6-,7-,10-;;/m1../s1
• InChIKey: PBJNZCQJMWVIRT-IDIVVRGQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol; 1-(dimethylamino)propan-2-ol; 4-acetamidobenzoic acid
• IUPAC传统名: (-)-inosine; 4-acetamidobenzoic acid; dimepranol
• 别名: Inosine 1-(Dimethylamino)-2-propanol 4-(Acetylamino)benzoate; Aviral; Delimmun; Groprinosin; Imunovir; Imunoviral; Inosine Acedobene Dimepranol; Inosine Pranobex; Inosiplex; Isoprinosin; Isoprinosina; Isoviral; Methisoprinol; Metyzoprynol; Modimmunal; NP 113; NPT 10381; Pranosina; Pranosine; Viruxan; Isoprinosine

登记号

• CAS号: 36703-88-5
• PubChem SID: 164227755
• PubChem CID: 451418

理论计算性质

• Acid pKa: 11.607877
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.5656046
• LogD (pH = 7.4): -1.5656298
• Log P: -1.5656033
• 摩尔折射率: 60.4761 cm^3
• 极化性: 24.067204 Å^3
• 极化表面积: 133.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - I822350

Isoprinosine is a new combination of active substances for the treatment of chronic systemic diseases such as cancer. Isoprinosine is an immunomodulator; antiviral.

参考文献

• Mastino, A., et al.: Int. J. Cancer, 50, 493 (1992)
• Kim, Y., et al.: Mol. Cancer Therap., 8, 469 (1992)