6-methyl-7H-purine

• ChemBase ID: 1874
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: [nH]1c2c(ncnc2nc1)C
• Canonical SMILES: Cc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)
• InChIKey: SYMHUEFSSMBHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-7H-purine; 6-methyl-9H-purine
• IUPAC Traditional name: 6-methyl-1H-purine; 6-methylpurine; 6-methyl-9H-purine
• Synonyms: MeP; 6-Methylpurine; NSC 407198; 6-Methylpurine

Database IDs

• CAS Number: 2004-03-7
• EC Number: 217-903-2
• MDL Number: MFCD00083663
• PubChem SID: 160965329; 46506443; 24897013
• PubChem CID: 5287547

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.835947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2531371
• LogD (pH = 7.4): -0.20966241
• Log P: -0.20763163
• Molar Refractivity: 37.7971 cm^3
• Polarizability: 13.973229 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.11
• LOG S: -0.66
• Solubility (Water): 2.93e+01 g/l

PROPERTIES

Physical Property

• Solubility: Hot Isoproponal; 50 mg Dissolves in 1 ml Water; 200 mg/mL at 20 oC [BEILSTEIN]; Methanol; Warm Ethanol
• Apperance: off-white; Tan to Light Yellow Solid
• Melting Point: 235-237°C; 237-238 °C(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: UO8700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H310-H317-H318
• GHS Precautionary statements: P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 95+%; 97%

DETAILS

MP Biomedicals - 05216172

MP Biomedicals Rare Chemical collection

DrugBank - DB02113

Drug information: experimental

Sigma Aldrich - M6502

Application
6-Methylpurine (MeP) is a toxic adenine analog used as a bisubstrate inhibitor of enzymes that bind adenosyl moieties and which may become phosphorylated to levels that inhibit RNA and protein synthesis.