chempirical

8-Bromo-cyclic amp sodium

C10H10BrN5NaO6PCAS 76939-46-3430.09 g/mol

Open in Covalent MOL file
ONNNNBrNH2OHOPOOO−Na+
AlcoholAryl halideEtherPhosphatePrimary amine

Properties

Molecular formula
C10H10BrN5NaO6P
Molar mass
430.09 g/mol
Exact mass
428.9450 Da
logP
-3.68Crippen estimate
Polar surface area
157.7 Ų
H-bond donors / acceptors
2 / 10
Rotatable bonds
1
Stereocentres
R, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
76939-46-3
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)[O-].[Na+]
InChIKey
DMRMZQATXPQOTP-GWTDSMLYSA-M
InChI
InChI=1S/C10H11BrN5O6P.Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6;/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 8-Bromoadenosine-3',5'-cyclic monophosphate sodium salt

Work with 8-Bromo-cyclic amp sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3′,5′-cAMP sodium salt37839-81-972 % similar 8-Bromoadenosine2946-39-658 % similar Trisodium adenosine 5′-diphosphate2092-65-153 % similar Sodium adenosine 5′-diphosphate20398-34-953 % similar Adenosine-5′-diphosphate disodium salt16178-48-652 % similar Cyclic adenosine monophosphate60-92-451 % similar ATP disodium987-65-551 % similar Adenosine 5′-monophosphate disodium4578-31-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook