1,3-dimethyl-8-(morpholin-4-yl)-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 85269
• Molecular Formular: C14H19N5O4
• Molecular Mass: 321.33176
• Monoisotopic Mass: 321.14370411
• SMILES: n1c(N2CCOCC2)n(c2c1n(c(=O)n(c2=O)C)C)CC1OC1
• Canonical SMILES: Cn1c(=O)n(C)c(=O)c2c1nc(n2CC1CO1)N1CCOCC1
• InChI: InChI=1S/C14H19N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(7-9-8-23-9)13(15-11)18-3-5-22-6-4-18/h9H,3-8H2,1-2H3
• InChIKey: ATURGUAKMMAQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-(morpholin-4-yl)-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-8-(morpholin-4-yl)-7-(oxiran-2-ylmethyl)purine-2,6-dione
• Synonyms: 1,3-dimethyl-8-morpholino-7-(2-oxiranylmethyl)-2,3,6,7-tetrahydro-1H-2,6-purinedione

Database IDs

• MDL Number: MFCD01313824
• PubChem SID: 162072385
• PubChem CID: 2795261

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.13058579
• LogD (pH = 7.4): -0.13058557
• Log P: -0.13058557
• Molar Refractivity: 81.5523 cm^3
• Polarizability: 30.049541 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true