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

• ChemBase编号: 191767
• 分子式: C14H19N5O6
• 平均质量: 353.33056
• 单一同位素质量: 353.13353335
• SMILES: n1(c(nc2c1nc[nH]c2=O)N1CCOCC1)[C@H]1[C@@H]([C@@H](C(O1)CO)O)O
• Canonical SMILES: OCC1O[C@H]([C@@H]([C@@H]1O)O)n1c(nc2c1nc[nH]c2=O)N1CCOCC1
• InChI: InChI=1S/C14H19N5O6/c20-5-7-9(21)10(22)13(25-7)19-11-8(12(23)16-6-15-11)17-14(19)18-1-3-24-4-2-18/h6-7,9-10,13,20-22H,1-5H2,(H,15,16,23)/t7?,9-,10-,13-/m1/s1
• InChIKey: JQVIHFVVMMXNPV-USOLAQKMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247677
• PubChem CID: 16397726

理论计算性质

• Acid pKa: 8.938373
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.904891
• LogD (pH = 7.4): -1.9157071
• Log P: -1.9047446
• 摩尔折射率: 84.3082 cm^3
• 极化性: 31.634768 Å^3
• 极化表面积: 141.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds