(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one

• ChemBase编号: 4174
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: [nH]1c(=O)c2N=C(CO)[C@@](CCc3ccccc3)(C)Nc2nc1N
• Canonical SMILES: OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1
• InChIKey: XMFJTCGUDFSWSW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one
• IUPAC传统名: (7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,8-dihydropteridin-4-one
• 别名: Analogue of Pterin Substrate; 2-amino-6-hydroxymethyl-7-methyl-7-phenethyl-7,8-dihydro-3h-pteridin-4-one; 7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

登记号

• PubChem SID: 160967606; 46506687
• PubChem CID: 4369143

理论计算性质

JChem

• Acid pKa: 10.924433
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.2104939
• LogD (pH = 7.4): 1.2163041
• Log P: 1.2164954
• 摩尔折射率: 96.2841 cm^3
• 极化性: 32.54507 Å^3
• 极化表面积: 112.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.63
• LOG S: -3.25
• 溶解度: 1.76e-01 g/l

详细说明

DrugBank - DB04610

Drug information: experimental