7-methyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 103966
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: CCCn1c(=O)n(CCC)c2c(n(C)cn2)c1=O
• Canonical SMILES: CCCn1c(=O)n(CCC)c2c(c1=O)n(C)cn2
• InChI: InChI=1S/C12H18N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h8H,4-7H2,1-3H3
• InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 7-methyl-1,3-dipropylpurine-2,6-dione
• Synonyms: 1,3-DIPROPYL-7-METHYLXANTHINE; 1,3-Dipropyl-7-methylxanthine

Database IDs

• CAS Number: 31542-63-9
• MDL Number: MFCD00055219
• PubChem SID: 162090974; 24278401
• PubChem CID: 161713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.213015
• LogD (pH = 7.4): 1.2130151
• Log P: 1.2130151
• Molar Refractivity: 68.3764 cm^3
• Polarizability: 25.163101 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble; DMSO: soluble
• Apperance: white solid
• Absorption Wavelength: εmax/273 nm 9,500

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... ADORA2A(135), ADORA2B(136)rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: 95+%; 98%

DETAILS

Sigma Aldrich - D108

Biochem/physiol Actions
Caffeine analog with some selectivity for A2 adenosine receptors.