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

• ChemBase编号: 74294
• 分子式: C17H17N5O6
• 平均质量: 387.34678
• 单一同位素质量: 387.11788329
• SMILES: O1[C@@H]([C@H](O)[C@H]([C@H]1n1c2c(nc1)c(=O)[nH]c(n2)NC(=O)c1ccccc1)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H]([C@@H]([C@H]1O)O)n1cnc2c1nc(NC(=O)c1ccccc1)[nH]c2=O
• InChI: InChI=1S/C17H17N5O6/c23-6-9-11(24)12(25)16(28-9)22-7-18-10-13(22)19-17(21-15(10)27)20-14(26)8-4-2-1-3-5-8/h1-5,7,9,11-12,16,23-25H,6H2,(H2,19,20,21,26,27)/t9-,11+,12-,16+/m1/s1
• InChIKey: WZKJANWNNBJHRS-WKCLZBRGSA-N

名称和登记号

名称

• IUPAC标准名: N-{9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}benzamide
• IUPAC传统名: N-{9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl}benzamide
• 别名: N(2)-Benzoylguanosine

登记号

• MDL号: MFCD00057045
• PubChem SID: 162039213
• PubChem CID: 44119119

理论计算性质

• Acid pKa: 8.986423
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.920731
• LogD (pH = 7.4): -0.9304331
• Log P: -0.92060214
• 摩尔折射率: 94.7354 cm^3
• 极化性: 35.512863 Å^3
• 极化表面积: 158.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 255-256°C

详细说明

Apollo Scientific Ltd - OR0810T

A useful building block for oligoribonucleotide synthesis.