2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 80239
• 分子式: C10H12BrN5O5
• 平均质量: 362.13678
• 单一同位素质量: 361.00218051
• SMILES: n1(c2c(c(=O)[nH]c(n2)N)nc1Br)C1C(C(O)C(O1)CO)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)
• InChIKey: ASUCSHXLTWZYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• 别名: 2-amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,9-dihydro-1H-purin-6-one

登记号

• MDL号: MFCD00382172
• PubChem SID: 162067359
• PubChem CID: 254686

理论计算性质

• Acid pKa: 10.114233
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.6421795
• LogD (pH = 7.4): -1.642893
• Log P: -1.6421511
• 摩尔折射率: 72.2459 cm^3
• 极化性: 27.512737 Å^3
• 极化表面积: 155.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true