12-amino-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-8,8-dione

• ChemBase ID: 285135
• Molecular Formular: C8H7N5O2S
• Molecular Mass: 237.23848
• Monoisotopic Mass: 237.03204549
• SMILES: S1(=O)(=O)Nc2n(c3c1ccc(c3)N)ncn2
• Canonical SMILES: Nc1ccc2c(c1)n1ncnc1NS2(=O)=O
• InChI: InChI=1S/C8H7N5O2S/c9-5-1-2-7-6(3-5)13-8(10-4-11-13)12-16(7,14)15/h1-4H,9H2,(H,10,11,12)
• InChIKey: CIIBHMVFIKLLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-amino-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• IUPAC Traditional name: 12-amino-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-8,8-dione
• Synonyms: 12-amino-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-8,8-dione

Database IDs

• MDL Number: MFCD20731202
• PubChem SID: 180670666
• PubChem CID: 56828092

CALCULATED PROPERTIES

• Acid pKa: 5.6122417
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46970177
• LogD (pH = 7.4): -1.1496559
• Log P: -0.2577118
• Molar Refractivity: 58.5417 cm^3
• Polarizability: 22.29398 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.575

Product Information

• Purity: 95%