chempirical

Adenine sulfate

C5H7N5O4SCAS 321-30-2233.20 g/mol

Open in Covalent MOL file
NH2NNHNNOSOHOOH
Primary amine

Properties

Molecular formula
C5H7N5O4S
Molar mass
233.20 g/mol
Exact mass
233.0219 Da
Melting point
above 285 °C (decomposes)
logP
-0.77Crippen estimate
Polar surface area
155.1 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
0

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
321-30-2
SMILES
Nc1nc[nH]c2ncnc1-2.O=S(=O)(O)O
InChIKey
JCVRUTWJRIKTOS-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)

Weigh it out

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

Names and synonyms

5 names
  • 9H-Purin-6-amine, sulfate (2:1)
  • 1H-Purin-6-amine, sulfate (2:1)
  • Adenine, sulfate (2:1)
  • Adenine hemisulfate
  • Adeninium sulfate

Work with Adenine sulfate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Adenine73-24-5Free base Adenine hydrochloride2922-28-3Salt Adenine phosphate52175-10-7Salt

Similar compounds

4,5,6-Triaminopyrimidine sulfate49721-45-152 % similar 4-Amino-7H-pyrrolo[2,3-d]pyrimidine Hydrogen Sulfate769951-32-851 % similar 6-Bromo-9H-purine767-69-141 % similar 6-Chloropurine87-42-341 % similar Isoguanine3373-53-340 % similar 1,4-Benzenediamine sulfate16245-77-539 % similar 2-Chloroadenine1839-18-538 % similar 7-Deazaadenine1500-85-238 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook