methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate

• ChemBase ID: 252715
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c12c(sc3c2CCC3)nc(nc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(N)c2c(n1)sc1c2CCC1
• InChI: InChI=1S/C12H13N3O2S/c1-17-9(16)5-8-14-11(13)10-6-3-2-4-7(6)18-12(10)15-8/h2-5H2,1H3,(H2,13,14,15)
• InChIKey: OBMADPRVAPCENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate
• IUPAC Traditional name: methyl 2-{12-amino-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),2(6),8,10-tetraen-10-yl}acetate
• Synonyms: methyl (4-amino-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)acetate

Database IDs

• MDL Number: MFCD08691120
• PubChem SID: 164308625
• PubChem CID: 16227397

CALCULATED PROPERTIES

• Acid pKa: 19.447334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.653128
• LogD (pH = 7.4): 2.6549208
• Log P: 2.6549437
• Molar Refractivity: 69.5858 cm^3
• Polarizability: 26.157923 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.17

Product Information

• Purity: 95%