(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

• ChemBase编号: 1830
• 分子式: C30H37N9O13
• 平均质量: 731.66728
• 单一同位素质量: 731.25108229
• SMILES: Nc1nc2c(N(C=O)[C@H](CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CN2)c(=O)[nH]1
• Canonical SMILES: O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1
• InChIKey: ZLOMJLIQXBKNHU-FCGDIQPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
• IUPAC传统名: (2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
• 别名: Triglu-5-Formyl-Tetrahydrofolate

登记号

• PubChem SID: 160965285; 46506661
• PubChem CID: 46936296

理论计算性质

JChem

• Acid pKa: 2.338142
• 质子受体: 17
• 质子供体: 11
• LogD (pH = 5.5): -11.927065
• LogD (pH = 7.4): -17.131554
• Log P: -5.5962934
• 摩尔折射率: 182.8376 cm^3
• 极化性: 65.498886 Å^3
• 极化表面积: 348.35 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.81
• LOG S: -3.3
• 溶解度: 3.68e-01 g/l

详细说明

DrugBank - DB02067

Drug information: experimental