13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol

• ChemBase ID: 6297
• Molecular Formular: C14H11N7O
• Molecular Mass: 293.28344
• Monoisotopic Mass: 293.10250801
• SMILES: Oc1ccnc2n3c(N)nccc3c(c12)c1ccnc(n1)N
• Canonical SMILES: Nc1nccc(n1)c1c2c(O)ccnc2n2c1ccnc2N
• InChI: InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)
• InChIKey: RTHKPHCVZVYDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol
• IUPAC Traditional name: 13-amino-8-(2-aminopyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,10,12-hexaen-6-ol
• Synonyms: 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol

Database IDs

• PubChem SID: 162103414
• PubChem CID: 9817550

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.513663
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.03156041
• LogD (pH = 7.4): 0.0898697
• Log P: 0.0912573
• Molar Refractivity: 82.6896 cm^3
• Polarizability: 31.951284 Å^3
• Polar Surface Area: 128.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.66
• LOG S: -2.9
• Solubility (Water): 3.73e-01 g/l

DETAILS

DrugBank - DB08694

Drug information: experimental