N-(9-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ5-furo[3,2-d][1,3,2λ5]dioxaphosphinin-6-yl}-9H-purin-6-yl)benzamide

• ChemBase编号: 131818
• 分子式: C17H16N5O7P
• 平均质量: 433.312001
• 单一同位素质量: 433.07873451
• SMILES: c1ccc(cc1)C(=O)Nc1c2c(ncn1)n(cn2)C1C(C2C(O1)COP(=O)(O2)O)O
• Canonical SMILES: OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)
• InChIKey: NXYCBMGKNCJXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9-{2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-6-yl}-9H-purin-6-yl)benzamide
• IUPAC传统名: N-(9-{2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2λ^5-furo[3,2-d][1,3,2λ^5]dioxaphosphinin-6-yl}purin-6-yl)benzamide
• 别名: N6-Benzoyladenosine 3′:5′-cyclic monophosphate

登记号

• CAS号: 30275-80-0
• PubChem SID: 162226095
• PubChem CID: 71308476

理论计算性质

• Acid pKa: 1.7361069
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7527255
• LogD (pH = 7.4): -1.8013359
• Log P: -0.34567618
• 摩尔折射率: 101.1226 cm^3
• 极化性: 39.26842 Å^3
• 极化表面积: 157.92 Å^2
• 可自由旋转的化学键: 3
• 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