[(1S,4R)-4-(2-amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl]methanol hydrochloride

• ChemBase编号: 159938
• 分子式: C11H13Cl2N5O
• 平均质量: 302.15982
• 单一同位素质量: 301.04971542
• SMILES: Cl.n1c(nc2c(c1Cl)ncn2[C@H]1C=C[C@H](C1)CO)N
• Canonical SMILES: OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2Cl.Cl
• InChI: InChI=1S/C11H12ClN5O.ClH/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18;/h1-2,5-7,18H,3-4H2,(H2,13,15,16);1H/t6-,7+;/m1./s1
• InChIKey: VZJFPECAPXUELG-HHQFNNIRSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4R)-4-(2-amino-6-chloro-9H-purin-9-yl)cyclopent-2-en-1-yl]methanol hydrochloride
• IUPAC传统名: [(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol hydrochloride
• 别名: (1S-cis)-4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-methanol Monohydrochloride; (1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclopentene-1-methanol Hydrochloride

登记号

• CAS号: 172015-79-1
• PubChem SID: 162254073
• PubChem CID: 23654840

理论计算性质

• Acid pKa: 15.375531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6781855
• LogD (pH = 7.4): 0.6781954
• Log P: 0.67819554
• 摩尔折射率: 70.7707 cm^3
• 极化性: 26.049656 Å^3
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Tan Solid
• 熔点: >207°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A603506

Abacavir intermediate.