1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-1-hydroxyguanidine hydrochloride

• ChemBase编号: 155249
• 分子式: C11H16ClN7O5
• 平均质量: 361.74164
• 单一同位素质量: 361.09014433
• SMILES: c1nc2c(c(n1)N(C(=N)N)O)ncn2C1C(C(C(O1)CO)O)O.Cl
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2N(C(=N)N)O.Cl
• InChI: InChI=1S/C11H15N7O5.ClH/c12-11(13)18(22)9-5-8(14-2-15-9)17(3-16-5)10-7(21)6(20)4(1-19)23-10;/h2-4,6-7,10,19-22H,1H2,(H3,12,13);1H
• InChIKey: IPWZIZZGPBZNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}-1-hydroxyguanidine hydrochloride
• IUPAC传统名: 1-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}-1-hydroxyguanidine hydrochloride
• 别名: 6-(1-Hydroxyguanidino)purine riboside hydrochloride

登记号

• CAS号: 130052-31-2
• PubChem SID: 162249387
• PubChem CID: 45157675

理论计算性质

• Acid pKa: 12.416091
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -3.5399044
• LogD (pH = 7.4): -2.5474157
• Log P: -2.4933033
• 摩尔折射率: 95.2277 cm^3
• 极化性: 28.982761 Å^3
• 极化表面积: 186.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~90% (TLC)
• Empirical Formula (Hill Notation): C11H15N7O5 · HCl