(2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(5R)-5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-oxathiolane-2-carboxylic acid

• ChemBase编号: 797559
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: O1[C@](SC[C@H]1n1c(=O)nc(cc1)N)(C(=O)O)C1C(CC[C@@H](C)C1)C(C)C
• Canonical SMILES: C[C@@H]1CCC(C(C1)[C@@]1(SC[C@H](O1)n1ccc(nc1=O)N)C(=O)O)C(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)18(16(22)23)25-15(9-26-18)21-7-6-14(19)20-17(21)24/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,22,23)(H2,19,20,24)/t11-,12?,13?,15+,18-/m1/s1
• InChIKey: XFHJCQULCALAOM-YXUBNWMTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(5R)-5-methyl-2-(propan-2-yl)cyclohexyl]-1,3-oxathiolane-2-carboxylic acid
• IUPAC传统名: (2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[(5R)-2-isopropyl-5-methylcyclohexyl]-1,3-oxathiolane-2-carboxylic acid
• 别名: (1R,2S,5R)-Menthyl-(2R,5S)-5-(4-amino-2-oxo-2H-pyrimidin-1-yl)-[1,3]oxathiolane-2-carboxylic acid

登记号

• CAS号: 147027-10-9

理论计算性质

• Acid pKa: 3.762062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2548914
• LogD (pH = 7.4): -0.28555343
• Log P: 2.9939265
• 摩尔折射率: 99.1682 cm^3
• 极化性: 38.871643 Å^3
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%