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

• ChemBase编号: 2965
• 分子式: C9H13N5O3
• 平均质量: 239.23122
• 单一同位素质量: 239.1018393
• SMILES: C[C@@H](O)[C@@H](O)C1=Nc2c(NC1)nc(N)[nH]c2=O
• Canonical SMILES: C[C@H]([C@H](C1=Nc2c(NC1)nc([nH]c2=O)N)O)O
• InChI: InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1
• InChIKey: FEMXZDUTFRTWPE-AWFVSMACSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one
• IUPAC传统名: dihydrobiopterin; 7,8-dihydrobiopterin
• 别名: 7,8-Dihydro-L-Biopterin; 7,8-Dihydro-L-biopterin; Dihydrobiopterin; HBI; HBL; L-erythro-7,8-Dihydrobiopterin; L-erythro-dihydrobiopterin; L-erythro-q-dihydrobiopterin; quinonoid dihydrobiopterin; q-BH2; 7,8-dihydrobiopterin

登记号

• CAS号: 6779-87-9
• MDL号: MFCD00049357
• Beilstein号: 536551
• PubChem SID: 46505350; 160966412; 24863159; 46508233
• PubChem CID: 5460203

理论计算性质

JChem

• Acid pKa: 10.809058
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.9538518
• LogD (pH = 7.4): -1.9477357
• Log P: -1.9475005
• 摩尔折射率: 68.3133 cm^3
• 极化性: 21.955072 Å^3
• 极化表面积: 132.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.65
• LOG S: -2.17
• 溶解度: 1.63e+00 g/l

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: -20°C

产品相关信息

• 纯度: ≥94% (HPLC)
• Empirical Formula (Hill Notation): C9H13N5O3

详细说明

DrugBank - DB03271

Drug information: experimental

DrugBank - DB04400

• Drug Groups: experimental
• Description: 7,8-dihydrobiopterin is an inhibitor of the enzyme dihydroneopterin aldolase (DHNA), which catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin and glycolaldehyde.