(6aR)-3-amino-1H,2H,5H,6H,6aH,7H,9H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

• ChemBase ID: 3021
• Molecular Formular: C8H9N5O3
• Molecular Mass: 223.18876
• Monoisotopic Mass: 223.07053917
• SMILES: Nc1nc2c(N3[C@H](CN2)COC3=O)c(=O)[nH]1
• Canonical SMILES: O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N
• InChI: InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1
• InChIKey: XAZOBOCYEGBXHD-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6aR)-3-amino-1H,2H,5H,6H,6aH,7H,9H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione
• IUPAC Traditional name: @5,6-cyclic-tetrahydropteridine
• Synonyms: 5,6-Cyclic-Tetrahydropteridine

Database IDs

• PubChem SID: 160966468; 46505882
• PubChem CID: 6323220

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081562
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3804259
• LogD (pH = 7.4): -1.3599057
• Log P: -1.3595561
• Molar Refractivity: 61.1803 cm^3
• Polarizability: 19.388239 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.58
• LOG S: -1.72
• Solubility (Water): 4.26e+00 g/l

DETAILS

DrugBank - DB03332

Drug information: experimental