{[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid

• ChemBase编号: 4010
• 分子式: C20H27MgN10O14P2S4W
• 平均质量: 1029.839502
• 单一同位素质量: 1028.94260055
• SMILES: Nc1nc2c(N[C@H]3[C@@H](N2)O[C@@H](CO[P@@](=O)(O)O[Mg](O)(O)O[P@](=O)(O)OC[C@@H]2O[C@@H]4Nc5c(N[C@@H]4C(=C2S)S[W])c(=O)[nH]c(N)n5)C(=C3S)S)c(=O)[nH]1
• Canonical SMILES: [W]SC1=C(S)[C@H](CO[P@](=O)(O[Mg](O[P@@](=O)(OC[C@@H]2O[C@@H]3Nc4nc(N)[nH]c(=O)c4N[C@@H]3C(=C2S)S)O)(O)O)O)O[C@H]2[C@@H]1Nc1c(N2)nc([nH]c1=O)N
• InChI: InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2;/q;;+4;;;+1/p-5/t2*2-,3+,9-;;;;/m00..../s1
• InChIKey: SAWHEYVWORXKNX-MEIWGLHLSA-I

名称和登记号

名称

• IUPAC标准名: {[(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}({[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]dihydroxymagnesio}oxy)phosphinic acid
• IUPAC传统名: [(5aS,8S,9aS)-2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy[({[(5aS,8S,9aS)-2-amino-4-oxo-7-sulfanyl-6-(tungsteniosulfanyl)-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl]methoxy(hydroxy)phosphoryl}oxy)dihydroxymagnesio]oxyphosphinic acid
• 别名: PTE; Tungstopterin Cofactor

登记号

• PubChem SID: 46505122; 160967445
• PubChem CID: 46936974

理论计算性质

JChem

• Acid pKa: 2.7268927
• 质子受体: 18
• 质子供体: 15
• LogD (pH = 5.5): -9.662987
• LogD (pH = 7.4): -12.371088
• Log P: -7.387702
• 摩尔折射率: 199.7313 cm^3
• 极化性: 78.50833 Å^3
• 极化表面积: 353.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.72
• LOG S: -2.98
• 溶解度: 1.08e+00 g/l

详细说明

DrugBank - DB04428

Drug information: experimental