A1BHL
- Molecular formula
- C24 H25 Br2 N7 O5
- Molecular weight (g/mol)
- 651.32
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide
- SMILES
- c1cc2c(cc1Br)cc(c(c2Br)O)C(=O)NCCCCC(=O)NCCOCn3cnc4c3N=C(NC4=O)N
- Isomeric SMILES
- c1cc2c(cc1Br)cc(c(c2Br)O)C(=O)NCCCCC(=O)NCCOCn3cnc4c3N=C(NC4=O)N
- InChI
- InChI=1S/C24H25Br2N7O5/c25-14-4-5-15-13(9-14)10-16(20(35)18(15)26)22(36)29-6-2-1-3-17(34)28-7-8-38-12-33-11-30-19-21(33)31-24(27)32-23(19)37/h4-5,9-11,35H,1-3,6-8,12H2,(H,28,34)(H,29,36)(H3,27,31,32,37)
- InChIKey
- OFCSNXRJBLPABY-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 9
- HBD
- 5
- TPSA (Ų)
- 177.25
- cLogP
- 2.78
- Chiral atoms
- 0
- Molar refractivity
- 148.72
- Rings
- 4
- Aromatic rings
- 4
- Fraction Csp³
- 0.29
- Formal charge
- 0
Calculated properties
QED0.154
NPScore-0.150815946
SAScore7.963346575