N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-4-methoxybenzamide

• ChemBase编号: 131821
• 分子式: C18H19N5O6
• 平均质量: 401.37336
• 单一同位素质量: 401.13353335
• SMILES: COc1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)
• InChIKey: YDVLBCYELIMFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-4-methoxybenzamide
• IUPAC传统名: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-4-methoxybenzamide
• 别名: N6-Anisoyladenosine

登记号

• CAS号: 56883-05-7
• MDL号: MFCD00056985
• PubChem SID: 24891008; 162226098
• PubChem CID: 4005368

理论计算性质

• Acid pKa: 8.731558
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.3284704
• LogD (pH = 7.4): -0.34663817
• Log P: -0.32782438
• 摩尔折射率: 100.4919 cm^3
• 极化性: 38.51046 Å^3
• 极化表面积: 151.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter