2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 163651
• 分子式: C22H28N6O7
• 平均质量: 488.49372
• 单一同位素质量: 488.20194727
• SMILES: [nH]1c(nc2c(c1=O)ncn2COC(CO)COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)N
• Canonical SMILES: OCC(OCn1cnc2c1nc(N)[nH]c2=O)COC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H28N6O7/c1-13(2)16(25-22(32)34-9-14-6-4-3-5-7-14)20(31)33-10-15(8-29)35-12-28-11-24-17-18(28)26-21(23)27-19(17)30/h3-7,11,13,15-16,29H,8-10,12H2,1-2H3,(H,25,32)(H3,23,26,27,30)/t15?,16-/m0/s1
• InChIKey: UMWCZUCRFYVVAW-LYKKTTPLSA-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]-3-hydroxypropyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• 别名: CBz-Valganciclovir; N-[(Phenylmethoxy)carbonyl]-L-valine 2-[(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl Ester; N-Carbobenzyloxy-L-valinyl-ganciclovir

登记号

• CAS号: 194154-40-0
• PubChem SID: 162257786
• PubChem CID: 11060022

理论计算性质

• Acid pKa: 10.159035
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.95590127
• LogD (pH = 7.4): 0.9552955
• Log P: 0.9559634
• 摩尔折射率: 122.71 cm^3
• 极化性: 46.968983 Å^3
• 极化表面积: 179.39 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Hot Methanol
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer