2-amino-9-methyl-9H-purin-6-ol

• ChemBase ID: 2222
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: Cn1cnc2c1nc(N)nc2O
• Canonical SMILES: Nc1nc(O)c2c(n1)n(C)cn2
• InChI: InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
• InChIKey: UUWJNBOCAPUTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-methyl-9H-purin-6-ol
• IUPAC Traditional name: 9-methylguanine; @9-methylguanine
• Synonyms: 2-Amino-6-hydroxy-9-methylpurine; 9-Methylguanine; 9-Methylguanine; 2-氨基-6-羟基-9-甲基嘌呤; 9-甲基鸟嘌呤

Database IDs

• CAS Number: 5502-78-3
• EC Number: 226-839-4
• MDL Number: MFCD00037988
• Beilstein Number: 174008
• PubChem SID: 46504666; 24885086; 160965675
• PubChem CID: 79639

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.621288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06786382
• LogD (pH = 7.4): 0.06785805
• Log P: 0.067884035
• Molar Refractivity: 43.4229 cm^3
• Polarizability: 15.768304 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.66
• LOG S: -1.3
• Solubility (Water): 8.33e+00 g/l

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Impurities: ≤1% guanine
• Empirical Formula (Hill Notation): C6H7N5O

DETAILS

DrugBank - DB02489

Drug information: experimental

Sigma Aldrich - 67074

Packaging
1 g in glass bottle
250 mg in glass bottle