3,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 152427
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: Cn1cnc2c1n(c(=O)[nH]c2=O)C
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1C)n(C)cn2
• InChI: InChI=1S/C7H8N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3H,1-2H3,(H,9,12,13)
• InChIKey: HEOWZFHIJSYJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,9-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,9-dimethyl-1H-purine-2,6-dione
• Synonyms: 2,6-Dihydroxy-3,9-dimethylpurine; 3,9-Dimethylxanthine; 2,6-二羟基-3,9-二甲基嘌呤; 3,9-二甲基黄嘌呤

Database IDs

• CAS Number: 15837-08-8
• EC Number: 239-942-4
• MDL Number: MFCD00042777
• Beilstein Number: 3679243
• PubChem SID: 162246572; 24866167
• PubChem CID: 85135

CALCULATED PROPERTIES

• Acid pKa: 9.019461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8087945
• LogD (pH = 7.4): -0.8188281
• Log P: -0.808639
• Molar Refractivity: 43.6248 cm^3
• Polarizability: 16.05567 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

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

Pharmacology Properties

• Gene Information: rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C7H8N4O2

DETAILS

Sigma Aldrich - 41763

Packaging
250 mg in glass bottle