8-amino-7-[(2E)-but-2-en-1-yl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 183284
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C/C=C/C)N
• Canonical SMILES: C/C=C/Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C10H13N5O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h3-4H,5H2,1-2H3,(H2,11,12)(H,13,16,17)/b4-3+
• InChIKey: JTLJRBWKPRBBGP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-7-[(2E)-but-2-en-1-yl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-amino-7-[(2E)-but-2-en-1-yl]-3-methyl-1H-purine-2,6-dione
• Synonyms: 8-amino-7-(2-buten-1-yl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• CAS Number: 303973-87-7
• MDL Number: MFCD03818216
• PubChem SID: 164239194
• PubChem CID: 5742308

CALCULATED PROPERTIES

• Acid pKa: 9.495547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20382197
• LogD (pH = 7.4): 0.20045531
• Log P: 0.20388721
• Molar Refractivity: 63.9444 cm^3
• Polarizability: 22.498207 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds