disodium 2-[(4-{[(2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

• ChemBase编号: 133378
• 分子式: C20H23N7Na2O6
• 平均质量: 503.41946
• 单一同位素质量: 503.15052005
• SMILES: CN1c2c(nc(nc2O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CCC(C(=O)[O-])NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(O)nc(n2)N.[Na+].[Na+]
• InChI: InChI=1S/C20H25N7O6.2Na/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);;/q;2*+1/p-2
• InChIKey: KKIWVYLOTHCGRV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-[(4-{[(2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
• IUPAC传统名: disodium 2-[(4-{[(2-amino-4-hydroxy-5-methyl-7,8-dihydro-6H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
• 别名: 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid disodium salt; 5-Methyl-THF; 5-Methyltetrahydrofolic acid disodium salt

登记号

• CAS号: 68792-52-9
• MDL号: MFCD00070147
• PubChem SID: 24896534; 162227655
• PubChem CID: 40114

理论计算性质

• Acid pKa: -1.8131449
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): -3.2410462
• LogD (pH = 7.4): -6.2294593
• Log P: -0.92966175
• 摩尔折射率: 143.6012 cm^3
• 极化性: 43.008087 Å^3
• 极化表面积: 208.69 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥88% (UV-vis)
• 产品质量级别: PREMIUM

详细说明

Sigma Aldrich - M0132

Biochem/physiol Actions
5-Methyl-THF acts as both cofactor and substrate in the regeneration of methionine from homocysteine through the action of 5-methyl-THF-homocysteine S-methyltransferase.
包装
Sealed ampule.