8BR
- Molecular formula
- C10 H13 Br N5 O7 P
- Molecular weight (g/mol)
- 426.12
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE
- SMILES
- c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)COP(=O)(O)O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
- InChI
- InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
- InChIKey
- DNPIJKNXFSPNNY-UUOKFMHZSA-N
- CAS
- 23567-96-6
Chemical & physical properties
- HBA
- 10
- HBD
- 5
- TPSA (Ų)
- 186.07
- cLogP
- -1.1
- Chiral atoms
- 4
- Molar refractivity
- 81.36
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.295
NPScore-0.015282159
SAScore5.06345473