(2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid

• ChemBase编号: 3157
• 分子式: C31H45N6O16P
• 平均质量: 788.693361
• 单一同位素质量: 788.26296602
• SMILES: C[C@H]1Nc2c(N3CN([C@@H](C)[C@H]13)c1ccc(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]3O[C@H](CO[P@](=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@@H]3O)cc1)c(=O)[nH]c(N)n2
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)O[P@](=O)(OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]([C@@H]([C@@H](Cc1ccc(cc1)N1CN2[C@H]([C@@H]1C)[C@@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)O
• InChI: InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1
• InChIKey: GBMIGEWJAPFSQI-FLVBPUPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid
• IUPAC传统名: (2S)-2-({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-2H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)pentanedioic acid
• 别名: 5,10-Dimethylene Tetrahydromethanopterin

登记号

• PubChem SID: 46506106; 160966601
• PubChem CID: 46936694

理论计算性质

JChem

• 极化性: 70.940834 Å^3
• 极化表面积: 335.96 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false
• Acid pKa: 1.7480149
• 质子受体: 19
• 质子供体: 11
• LogD (pH = 5.5): -7.569602
• LogD (pH = 7.4): -11.042409
• Log P: -2.5640953
• 摩尔折射率: 190.0835 cm^3

ALOGPS 2.1

• 溶解度: 1.48e+00 g/l
• Log P: -1.15
• LOG S: -2.73

详细说明

DrugBank - DB03481

Drug information: experimental