2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-olate

• ChemBase ID: 112541
• Molecular Formular: C11H15N5O5
• Molecular Mass: 297.2673
• Monoisotopic Mass: 297.10731861
• SMILES: C[n+]1cn(C2OC(CO)C(O)C2O)c2c1c([O-])nc(N)n2
• Canonical SMILES: OCC1OC(C(C1O)O)n1c[n+](c2c1nc(N)nc2[O-])C
• InChI: InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)
• InChIKey: OGHAROSJZRTIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-9H-purin-7-ium-6-olate
• IUPAC Traditional name: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methylpurin-7-ium-6-olate
• Synonyms: 3-METHYL-2-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 20244-86-4
• PubChem SID: 162097347
• PubChem CID: 4277139

CALCULATED PROPERTIES

• Acid pKa: 9.770023
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.620537
• LogD (pH = 7.4): -5.620879
• Log P: -5.6205206
• Molar Refractivity: 80.8655 cm^3
• Polarizability: 26.956036 Å^3
• Polar Surface Area: 153.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224569

MP Biomedicals Rare Chemical collection