2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy](2H4)ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 162658
• 分子式: C18H28N6O6
• 平均质量: 424.45152
• 单一同位素质量: 424.20703265
• SMILES: [nH]1c(nc2c(c1=O)ncn2COCCOC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)C(C)C
• InChI: InChI=1S/C18H28N6O6/c1-10(2)11(21-17(27)30-18(3,4)5)15(26)29-7-6-28-9-24-8-20-12-13(24)22-16(19)23-14(12)25/h8,10-11H,6-7,9H2,1-5H3,(H,21,27)(H3,19,22,23,25)/t11-/m1/s1
• InChIKey: FGLBYLSLCQBNHV-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy](^2H₄)ethyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy](^2H₄)ethyl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate
• 别名: N-tert-Butoxycarbonyl-L-valine-2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl Ester-d4; N-t-Boc-valacyclovir-d4

登记号

• PubChem SID: 162256793
• PubChem CID: 57369347

理论计算性质

• Acid pKa: 10.159126
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9157149
• LogD (pH = 7.4): 0.9151174
• Log P: 0.91578484
• 摩尔折射率: 105.9405 cm^3
• 极化性: 40.4644 Å^3
• 极化表面积: 159.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: Off-White Solid