8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 312382
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)N)CC=C
• Canonical SMILES: C=CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C10H13N5O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4H,1,5H2,2-3H3,(H2,11,12)
• InChIKey: QIKXOTWWYHNILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-amino-1,3-dimethyl-7-(prop-2-en-1-yl)purine-2,6-dione
• Synonyms: 7-allyl-8-amino-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• CAS Number: 135574-30-0
• MDL Number: MFCD02984432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.040907275
• LogD (pH = 7.4): 0.040928017
• Log P: 0.04092828
• Molar Refractivity: 63.1676 cm^3
• Polarizability: 22.498083 Å^3
• Polar Surface Area: 84.46 Å^2