4-amino-8-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7,8-dihydropteridin-7-one

• ChemBase编号: 160279
• 分子式: C12H15N5O4
• 平均质量: 293.2786
• 单一同位素质量: 293.11240399
• SMILES: [C@H]1(C[C@@H](O[C@@H]1CO)n1c2c(nc(c1=O)C)c(ncn2)N)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1c(=O)c(C)nc2c1ncnc2N
• InChI: InChI=1S/C12H15N5O4/c1-5-12(20)17(8-2-6(19)7(3-18)21-8)11-9(16-5)10(13)14-4-15-11/h4,6-8,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7-,8-/m1/s1
• InChIKey: MHIOPDSMXLCBHH-BWZBUEFSSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-8-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-7,8-dihydropteridin-7-one
• IUPAC传统名: 4-amino-8-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylpteridin-7-one
• 别名: 4-(Aminomethyl)-1-cyclohexene-1-carboxylic Acid(Tranexamic acid Impurity)

登记号

• CAS号: 330838-52-3
• PubChem SID: 162254414
• PubChem CID: 29971731

理论计算性质

• Acid pKa: 13.894829
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3536344
• LogD (pH = 7.4): -1.3534911
• Log P: -1.353489
• 摩尔折射率: 74.2511 cm^3
• 极化性: 26.989283 Å^3
• 极化表面积: 134.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A615530

An impurity of Tranexamic acid (T714505).