1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase编号: 183487
• 分子式: C12H20ClN5O4
• 平均质量: 333.7713
• 单一同位素质量: 333.12038183
• SMILES: c12c(c(=O)n(c(=O)n1C)CCNC(CO)CO)n(cn2)C.Cl
• Canonical SMILES: OCC(NCCn1c(=O)c2n(C)cnc2n(c1=O)C)CO.Cl
• InChI: InChI=1S/C12H19N5O4.ClH/c1-15-7-14-10-9(15)11(20)17(12(21)16(10)2)4-3-13-8(5-18)6-19;/h7-8,13,18-19H,3-6H2,1-2H3;1H
• InChIKey: CYNOZISAQMQMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC传统名: 1-{2-[(1,3-dihydroxypropan-2-yl)amino]ethyl}-3,7-dimethylpurine-2,6-dione hydrochloride

登记号

• PubChem SID: 164239397
• PubChem CID: 52993309

理论计算性质

• Acid pKa: 14.745522
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.084101
• LogD (pH = 7.4): -3.4357588
• Log P: -2.230486
• 摩尔折射率: 74.8104 cm^3
• 极化性: 28.04432 Å^3
• 极化表面积: 110.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds