[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy]phosphonic acid

• ChemBase ID: 3253
• Molecular Formular: C7H8N5O5P
• Molecular Mass: 273.142681
• Monoisotopic Mass: 273.02630501
• SMILES: Nc1nc2ncc(COP(=O)(O)O)nc2c(=O)[nH]1
• Canonical SMILES: Nc1nc2ncc(nc2c(=O)[nH]1)COP(=O)(O)O
• InChI: InChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
• InChIKey: AJXFJEHKGGCFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy]phosphonic acid
• IUPAC Traditional name: C7H8N5O5P
• Synonyms: Pterin-6-Yl-Methyl-Monophosphate

Database IDs

• PubChem SID: 160966695; 46507091
• PubChem CID: 445462

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6301111
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.162383
• LogD (pH = 7.4): -5.0263405
• Log P: -1.9352133
• Molar Refractivity: 58.983 cm^3
• Polarizability: 21.561096 Å^3
• Polar Surface Area: 160.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.64
• LOG S: -1.62
• Solubility (Water): 6.53e+00 g/l

DETAILS

DrugBank - DB03592

Drug information: experimental