(2S)-2-[(4-{[(2-acetamido-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}(2H4)phenyl)formamido]pentanedioic acid

• ChemBase编号: 159277
• 分子式: C21H21N7O7
• 平均质量: 483.43414
• 单一同位素质量: 483.15024605
• SMILES: n1c(nc2c(c1=O)nc(c[nH]2)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1c[nH]c2c(n1)c(=O)nc(n2)NC(=O)C
• InChI: InChI=1S/C21H21N7O7/c1-10(29)24-21-27-17-16(19(33)28-21)25-13(9-23-17)8-22-12-4-2-11(3-5-12)18(32)26-14(20(34)35)6-7-15(30)31/h2-5,9,14,22H,6-8H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H2,23,24,27,28,29,33)/t14-/m0/s1
• InChIKey: MMBBJYJZIOMODD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-{[(2-acetamido-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}(^2H₄)phenyl)formamido]pentanedioic acid
• IUPAC传统名: (2S)-2-[(4-{[(2-acetamido-4-oxo-8H-pteridin-6-yl)methyl]amino}(^2H₄)phenyl)formamido]pentanedioic acid
• 别名: N-[4-[[[2-(Acetylamino)-1,4-dihydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl-2,3,5,6-d4]-L-glutamic Acid; N-Acetyl Folic Acid-d4

登记号

• CAS号: 461426-36-8
• PubChem SID: 162253412
• PubChem CID: 71312889

理论计算性质

• Acid pKa: 3.351055
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -4.871465
• LogD (pH = 7.4): -7.9114337
• Log P: -1.5693765
• 摩尔折射率: 120.2081 cm^3
• 极化性: 44.33557 Å^3
• 极化表面积: 211.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A176002

Intermediate in the production of labelled Folic Acid