2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate

• ChemBase ID: 125487
• Molecular Formular: C20H22N8O6--
• Molecular Mass: 470.43868
• Monoisotopic Mass: 470.16623046
• SMILES: c1cc(ccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-])NCC1CNc2c(c(=O)[nH]c(n2)N)N1C=N
• Canonical SMILES: N=CN1C(CNc2ccc(cc2)C(=O)NC(C(=O)[O-])CCC(=O)[O-])CNc2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2
• InChIKey: YCWUVLPMLLBDCU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(2-amino-5-carboximidoyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
• IUPAC Traditional name: 5-formiminotetrahydrofolate
• Synonyms: 5-Formiminotetrahydrofolate

Database IDs

• CAS Number: 2311-81-1
• PubChem SID: 162219837
• PubChem CID: 530; 71308141
• Chemspider ID: 21232465
• Wikipedia Title: 5-Formiminotetrahydrofolate

CALCULATED PROPERTIES

• Acid pKa: 2.8561435
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -5.0525784
• LogD (pH = 7.4): -7.7987022
• Log P: -3.7565653
• Molar Refractivity: 161.2062 cm^3
• Polarizability: 43.684338 Å^3
• Polar Surface Area: 227.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false