2-amino-8-bromo-9-(2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 102894
• 分子式: C10H11BrN5O7P
• 平均质量: 424.101401
• 单一同位素质量: 422.95794635
• SMILES: Nc1nc2c(nc(Br)n2C2OC3COP(=O)(O)OC3C2O)c(=O)[nH]1
• Canonical SMILES: OC1C2OP(=O)(O)OCC2OC1n1c(Br)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)
• InChIKey: YUFCOOWNNHGGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-bromo-9-(2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-8-bromo-9-(2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-1H-purin-6-one
• 别名: 8-Bromo-cGMP; 8-BROMOGUANOSINE-3',5'-cyclic-MONOPHOSPHORIC ACID

登记号

• CAS号: 31356-94-2
• PubChem SID: 162090583
• PubChem CID: 1915

理论计算性质

• Acid pKa: 1.9035653
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.215349
• LogD (pH = 7.4): -3.245903
• Log P: -1.1080263
• 摩尔折射率: 79.3398 cm^3
• 极化性: 30.968296 Å^3
• 极化表面积: 170.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C