calcium (2S)-2-{[4-({[2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro(6,7-2H2)pteridin-6-yl](2H2)methyl}amino)phenyl]formamido}pentanedioate pentahydrate

• ChemBase编号: 172269
• 分子式: C20H31CaN7O12
• 平均质量: 601.57784
• 单一同位素质量: 601.16566045
• SMILES: n1c([nH]c2c(c1=O)N(C(CN2)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=O)N.[Ca+2].O.O.O.O.O
• Canonical SMILES: O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)nc([nH]2)N.O.O.O.O.O.[Ca+2]
• InChI: InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/q;+2;;;;;/p-2/t12?,13-;;;;;;/m0....../s1
• InChIKey: NPPBLUASYYNAIG-ZIGBGYJWSA-L

名称和登记号

名称

• IUPAC标准名: calcium (2S)-2-{[4-({[2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydro(6,7-^2H₂)pteridin-6-yl](^2H₂)methyl}amino)phenyl]formamido}pentanedioate pentahydrate
• IUPAC传统名: calcium (2S)-2-{[4-({[2-amino-5-formyl-4-oxo-7,8-dihydro(6,7-^2H₂)-1H-pteridin-6-yl](^2H₂)methyl}amino)phenyl]formamido}pentanedioate pentahydrate
• 别名: N-[4-[[(2-Amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl-d4]-L-glutamic Acid Calcium Salt Pentahydrate; Calcium Folinate-d4; Folaren-d4; Foliben-d4; Folidan-d4; Folinic Acid-d4 Calcium Salt Pentahydrate; Lederfolat-d4; Lederfolin-d4; Leucovorin-d4 Calcium Salt Pentahydrate, > 90%

登记号

• PubChem SID: 164228179
• PubChem CID: 71749767

理论计算性质

• Acid pKa: 3.2672794
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -6.2633014
• LogD (pH = 7.4): -8.90289
• Log P: -2.846294
• 摩尔折射率: 148.1362 cm^3
• 极化性: 43.080196 Å^3
• 极化表面积: 221.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: Yellow Solid
• 熔点: >250°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - L330402

An labelled intermediate product of the metabolism of Folic Acid. This compound is a mixture of diastereomers.

参考文献

• Pont, L.O., et al.: Anal. Profiles Drug Subs., 8, 315 (1979)
• Yale, R.J.D, et al.: J. Biol. Med., 61, 23 (1979)