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

• ChemBase编号: 73211
• 分子式: C20H21CaN7O7
• 平均质量: 511.50144
• 单一同位素质量: 511.11283703
• SMILES: c1c(ccc(c1)NC[C@@H]1N(c2c(NC1)[nH]c(nc2=O)N)C=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
• Canonical SMILES: O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)nc([nH]2)N.[Ca+2]
• InChI: InChI=1S/C20H23N7O7.Ca/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);/q;+2/p-2/t12-,13-;/m0./s1
• InChIKey: KVUAALJSMIVURS-QNTKWALQSA-L

名称和登记号

名称

• IUPAC标准名: calcium (2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate
• IUPAC传统名: calcium(2+) (2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioate
• 别名: Calcium Folinate; Calcium levofolinate

登记号

• CAS号: 80433-71-2
• PubChem SID: 162038131
• PubChem CID: 9892583

理论计算性质

• Acid pKa: 3.0870106
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -6.242469
• LogD (pH = 7.4): -8.894597
• Log P: -3.8975205
• 摩尔折射率: 148.1362 cm^3
• 极化性: 43.079628 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

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2588

Research Area: Cancer
Biological Activity:
Calcium levofolinate (Calcium Folinate) is a calcium salt of folinic acid that is an adjuvant used in cancer chemotherapy. Calcium levofolinate (Calcium Folinate) is also used in synergistic combination with the chemotherapy agent 5-fluorouracil. Folinic acid is a 5-formyl derivative of tetrahydrofolic acid. Folinic acid is readily converted to other reduced folic acid derivatives (e.g., tetrahydrofolate), and, thus, has vitamin activity that is equivalent to that of folic acid. However, since it does not require the action of dihydrofolate reductase for its conversion, its function as a vitamin is unaffected by inhibition of this enzyme by drugs such as methotrexate. [1]

参考文献

• http://en.wikipedia.org/wiki/Folinic_acid