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

• ChemBase ID: 133378
• Molecular Formular: C20H23N7Na2O6
• Molecular Mass: 503.41946
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -1.8131449
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -3.2410462
• LogD (pH = 7.4): -6.2294593
• Log P: -0.92966175
• Molar Refractivity: 143.6012 cm^3
• Polarizability: 43.008087 Å^3
• Polar Surface Area: 208.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥88% (UV-vis)
• Quality Level: PREMIUM

DETAILS

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.