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

• ChemBase ID: 222940
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c12c(n3c(n1)N(C/C=C/C)CCC3)c(=O)n(c(=O)n2C)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c1nc1c2c(=O)n(c(=O)n1C)C/C=C/C
• InChI: InChI=1S/C17H23N5O2/c1-4-6-9-20-10-8-12-21-13-14(18-16(20)21)19(3)17(24)22(15(13)23)11-7-5-2/h4-7H,8-12H2,1-3H3/b6-4+,7-5+
• InChIKey: GQRPZQWNLVNUKJ-YDFGWWAZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278850
• PubChem CID: 45490584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3708525
• LogD (pH = 7.4): 2.3708527
• Log P: 2.3708527
• Molar Refractivity: 96.3019 cm^3
• Polarizability: 34.2687 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds