(6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one; sulfuric acid

• ChemBase编号: 154699
• 分子式: C9H17N5O7S
• 平均质量: 339.32558
• 单一同位素质量: 339.08486891
• SMILES: C[C@@H]([C@@H]([C@@H]1CNc2c(c(=O)nc([nH]2)N)N1)O)O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C[C@@H]([C@@H]([C@@H]1CNc2c(N1)c(=O)nc([nH]2)N)O)O
• InChI: InChI=1S/C9H15N5O3.H2O4S/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;1-5(2,3)4/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);(H2,1,2,3,4)/t3-,4-,6-;/m0./s1
• InChIKey: YCBVHESKFWFUMG-NXYGYYFTSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,5,6,7,8-hexahydropteridin-4-one; sulfuric acid
• IUPAC传统名: (6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one; sulfuric acid
• 别名: (6S)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-4-tetrahydro-(1H)-pteridinone sulfate salt; (6S)-5,6,7,8-Tetrahydro-L-erythro-biopterin sulfate

登记号

• CAS号: 103130-45-6
• MDL号: MFCD07375456
• PubChem SID: 162248837
• PubChem CID: 71311946

理论计算性质

• Acid pKa: 10.009881
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.6636157
• LogD (pH = 7.4): -2.6637056
• Log P: -2.6621299
• 摩尔折射率: 68.4334 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

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C9H15N5O3 · H2SO4

详细说明

Sigma Aldrich - 19565

Biochem/physiol Actions
Important metabolite of the folate biosynthesis pathway. Stereochemistry of biopterin cofactor1, tetrahydrobiopterin biosynthesis, regeneration and functions2.