9-[(2E)-but-2-en-1-yl]-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione

• ChemBase ID: 220957
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c12c(n3c(n1)N(C/C=C/C)CCC3)c(=O)n(c(=O)n2C)C
• Canonical SMILES: C/C=C/CN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C14H19N5O2/c1-4-5-7-18-8-6-9-19-10-11(15-13(18)19)16(2)14(21)17(3)12(10)20/h4-5H,6-9H2,1-3H3/b5-4+
• InChIKey: GEUIILMRYBUHMN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2E)-but-2-en-1-yl]-1,3-dimethyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione
• IUPAC Traditional name: 9-[(2E)-but-2-en-1-yl]-1,3-dimethyl-6H,7H,8H-pyrimido[1,2-g]purine-2,4-dione

Database IDs

• PubChem SID: 164276867
• PubChem CID: 42109049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2529676
• LogD (pH = 7.4): 1.2529678
• Log P: 1.2529678
• Molar Refractivity: 81.4657 cm^3
• Polarizability: 29.018488 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds