(6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one

• ChemBase编号: 2417
• 分子式: C9H15N5O3
• 平均质量: 241.2471
• 单一同位素质量: 241.11748937
• SMILES: C[C@@H](O)[C@H](O)[C@H]1CNc2c(N1)c(=O)[nH]c(N)n2
• Canonical SMILES: C[C@H]([C@@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O
• InChI: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1
• InChIKey: FNKQXYHWGSIFBK-KODRXGBYSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-2-amino-6-[(1R,2R)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one
• IUPAC传统名: @6s-5,6,7,8-tetrahydrobiopterin
• 别名: 6s-5,6,7,8-Tetrahydrobiopterin; (6r,1'r,2's)-5,6,7,8 Tetrahydrobiopterin

登记号

• PubChem SID: 46507701; 46505886; 160965868
• PubChem CID: 5702551

理论计算性质

JChem

• Acid pKa: 11.118297
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.373985
• LogD (pH = 7.4): -2.3219085
• Log P: -2.3211265
• 摩尔折射率: 68.6334 cm^3
• 极化性: 22.361328 Å^3
• 极化表面积: 132.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.82
• LOG S: -2.07
• 溶解度: 2.03e+00 g/l

详细说明

DrugBank - DB03918

Drug information: experimental

DrugBank - DB02692

Drug information: experimental