2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one hydrate

• ChemBase编号: 72594
• 分子式: C12H17N5O4
• 平均质量: 295.29448
• 单一同位素质量: 295.12805405
• SMILES: n1c([nH]c2c(c1=O)ncn2C1C[C@@H]([C@H](C1=C)CO)O)N.O
• Canonical SMILES: OC[C@@H]1[C@@H](O)CC(C1=C)n1cnc2c1[nH]c(N)nc2=O.O
• InChI: InChI=1S/C12H15N5O3.H2O/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20;/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20);1H2/t6-,7?,8-;/m0./s1
• InChIKey: YXPVEXCTPGULBZ-JBDQBEHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-6,9-dihydro-3H-purin-6-one hydrate
• IUPAC传统名: 2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one hydrate
• 别名: Baraclude; Entecavir hydrate

登记号

• CAS号: 209216-23-9
• PubChem SID: 162037519
• PubChem CID: 170342

理论计算性质

• Acid pKa: 8.0033045
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.4469311
• LogD (pH = 7.4): -1.5362015
• Log P: -1.4446591
• 摩尔折射率: 71.0008 cm^3
• 极化性: 26.432161 Å^3
• 极化表面积: 125.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: hydrate

详细说明

Selleck Chemicals - S1252

Research Area: Hepatitis B
Biological Activity:
Entecavir hydrate is an oral antiviral drug used in the treatment of hepatitis B infection. Entecavir hydrate is a nucleoside analog (more specifically, a guanine analogue) that inhibits reverse transcription, DNA replication and transcription in the viral replication process. Entecavir hydrate is more efficacious than previous agents used to treat hepatitis B (lamivudine and adefovir). Entecavir hydrate is also indicated for the treatment of chronic hepatitis B in adults with HIV/AIDS infection. However, Entecavir hydrate is not active against HIV. [1]

参考文献

• http://en.wikipedia.org/wiki/Entecavi