N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamide

• ChemBase编号: 182093
• 分子式: C24H26N6O8
• 平均质量: 526.49864
• 单一同位素质量: 526.18121182
• SMILES: c12n(C3C(C(C(O3)CO)O)O)cnc1c(=O)[nH]c(n2)NC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(NC(=O)CCCCCN1C(=O)c3c(C1=O)cccc3)[nH]c2=O
• InChI: InChI=1S/C24H26N6O8/c31-10-14-17(33)18(34)23(38-14)30-11-25-16-19(30)27-24(28-20(16)35)26-15(32)8-2-1-5-9-29-21(36)12-6-3-4-7-13(12)22(29)37/h3-4,6-7,11,14,17-18,23,31,33-34H,1-2,5,8-10H2,(H2,26,27,28,32,35)
• InChIKey: LJCDWWWLUUMHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexanamide
• IUPAC传统名: N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}-6-(1,3-dioxoisoindol-2-yl)hexanamide

登记号

• PubChem SID: 164238003
• PubChem CID: 3624794

理论计算性质

• Acid pKa: 9.031222
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.7416538
• LogD (pH = 7.4): -0.75041693
• Log P: -0.74153715
• 摩尔折射率: 130.3737 cm^3
• 极化性: 48.807667 Å^3
• 极化表面积: 195.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds