1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 200059
• Molecular Formular: C12H11N7O3
• Molecular Mass: 301.26084
• Monoisotopic Mass: 301.09233725
• SMILES: N1(C(=O)N(C(=O)C(=CNc2c3c([nH]cn3)ncn2)C1=O)C)C
• Canonical SMILES: CN1C(=O)N(C)C(=O)C(=CNc2ncnc3c2nc[nH]3)C1=O
• InChI: InChI=1S/C12H11N7O3/c1-18-10(20)6(11(21)19(2)12(18)22)3-13-8-7-9(15-4-14-7)17-5-16-8/h3-5H,1-2H3,(H2,13,14,15,16,17)
• InChIKey: YCKDDLBWZDSLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[(9H-purin-6-yl)amino]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-[(9H-purin-6-ylamino)methylidene]-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164255969
• PubChem CID: 5522506

CALCULATED PROPERTIES

• Acid pKa: 9.745617
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2487166
• LogD (pH = 7.4): -1.206904
• Log P: -1.2038264
• Molar Refractivity: 75.9552 cm^3
• Polarizability: 27.904634 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds