8-hydroxy-6-methyl-3-(triphenylmethyl)(3a,10a-13C2,1-15N)-3H,5H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one

• ChemBase ID: 179344
• Molecular Formular: C28H25N5O2
• Molecular Mass: 466.50911857
• Monoisotopic Mass: 466.20456963
• SMILES: n12c(n[13c]3[13c](c1=O)[15n]cn3C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(CC2O)C
• Canonical SMILES: CC1CC(O)n2c(N1)n[13c]1[13c](c2=O)[15n]cn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25N5O2/c1-19-17-23(34)33-26(35)24-25(31-27(33)30-19)32(18-29-24)28(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,18-19,23,34H,17H2,1H3,(H,30,31)/i24+1,25+1,29+1
• InChIKey: SNGCXWAFWUKDGW-JLKYIXFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxy-6-methyl-3-(triphenylmethyl)(3a,10a-^1^3C₂,1-^1^5N)-3H,5H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one
• IUPAC Traditional name: 8-hydroxy-6-methyl-3-(triphenylmethyl)(3a,10a-^1^3C₂,1-^1^5N)-5H,6H,7H,8H-pyrimido[1,2-a]purin-10-one
• Synonyms: N-Trityl-5,6,7,8-tetrahydro-4-hydroxy-6-methylpyrimido[1,2-a]purin-10(1H)-one-13C2,15N; N-Trityl-4,6,7,8-tetrahydro-8-hydroxy-6-methylpyrimido[1,2-a]purin-10(3H)-one-13C2,15N

Database IDs

• PubChem SID: 164235254
• PubChem CID: 71752871

CALCULATED PROPERTIES

• Acid pKa: 13.339085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.886738
• LogD (pH = 7.4): 4.886778
• Log P: 4.886779
• Molar Refractivity: 135.5745 cm^3
• Polarizability: 50.72846 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T889482

Protected, labelled cyclic propano guanine adduct DNA acetaldehyde histone.