2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid

• ChemBase ID: 249363
• Molecular Formular: C13H11N3O3S
• Molecular Mass: 289.30974
• Monoisotopic Mass: 289.05211223
• SMILES: c12c(c3c(s1)nc(cc3C)C)ncn(c2=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)sc1c2c(C)cc(n1)C
• InChI: InChI=1S/C13H11N3O3S/c1-6-3-7(2)15-12-9(6)10-11(20-12)13(19)16(5-14-10)4-8(17)18/h3,5H,4H2,1-2H3,(H,17,18)
• InChIKey: DKGZLAXVVREWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
• IUPAC Traditional name: {11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetic acid
• Synonyms: (7,9-dimethyl-4-oxopyrido[3',2':4,5]thieno[3,2-d]pyrimidin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD06655738
• PubChem SID: 164305273
• PubChem CID: 4962314

CALCULATED PROPERTIES

• Acid pKa: 3.5858421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69315135
• LogD (pH = 7.4): -2.1231887
• Log P: 1.1020839
• Molar Refractivity: 74.4333 cm^3
• Polarizability: 27.439192 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%