Details of the Drug

General Information of Drug (ID: DM4CV1E)

Drug Name

8-Bromo-Adenosine-5'-Monophosphate

Synonyms

8-Bromoadenosine 5'-monophosphate; 8-BROMO-ADENOSINE-5'-MONOPHOSPHATE; 8-Bromoadenosine 5'-(dihydrogen phosphate); 23567-96-6; 8-Br-AMP; CHEMBL1230617; 8-Bromo-Adenosine Mono Phosphate; 50828-34-7; Poly 8-bromoadenylic acid; 8BR; Poly(8-bra); Poly(8-bromoriboadenylic acid); 8-Bromo-AMP; Adenosine, 8-bromo-, 5'-(dihydrogen phosphate); AC1L518I; SCHEMBL4315602; AC1Q270V; CTK4J3218; 23567-96-6 (monomer); DNPIJKNXFSPNNY-UUOKFMHZSA-N; 8-bromoadenosine-5'-monophosphate; 50828-34-7 (Parent); ZINC13527361; MFCD00056945; BDBM50222467

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

426.12

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C10H13BrN5O7P
IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES: C1=NC(=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