2-amino-6-(hydroxymethyl)-3,4-dihydropteridin-4-one

• ChemBase ID: 2895
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: Nc1nc2ncc(CO)nc2c(=O)[nH]1
• Canonical SMILES: OCc1cnc2c(n1)c(=O)[nH]c(n2)N
• InChI: InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
• InChIKey: XGWIBNWDLMIPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(hydroxymethyl)-3,4-dihydropteridin-4-one
• IUPAC Traditional name: @6-hydroxymethylpterin
• Synonyms: 6-Hydroxymethylpterin

Database IDs

• PubChem SID: 160966342; 46505438
• PubChem CID: 69736

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.988796
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6438854
• LogD (pH = 7.4): -1.6448423
• Log P: -1.6438532
• Molar Refractivity: 48.1101 cm^3
• Polarizability: 16.97564 Å^3
• Polar Surface Area: 113.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.11
• LOG S: -2.03
• Solubility (Water): 1.80e+00 g/l

DETAILS

DrugBank - DB03197

Drug information: experimental