1,3,7-trimethyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 11066
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N1CCNCC1)C
• Canonical SMILES: Cn1c(nc2c1c(=O)n(c(=O)n2C)C)N1CCNCC1
• InChI: InChI=1S/C12H18N6O2/c1-15-8-9(16(2)12(20)17(3)10(8)19)14-11(15)18-6-4-13-5-7-18/h13H,4-7H2,1-3H3
• InChIKey: CWQBJMULHKYRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3,7-trimethyl-8-(piperazin-1-yl)purine-2,6-dione
• Synonyms: 1,3,7-Trimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione

Database IDs

• CAS Number: 50693-74-8
• MDL Number: MFCD01328381
• PubChem SID: 160974373
• PubChem CID: 706307

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2560833
• LogD (pH = 7.4): -1.695111
• Log P: -0.2892801
• Molar Refractivity: 74.4885 cm^3
• Polarizability: 27.141836 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false