chempirical

8-Mercaptoguanine

C5H5N5OSCAS 28128-40-7183.19 g/mol

Open in Covalent MOL file
HNNOHNSHNHHN
PhenolThiol

Properties

Molecular formula
C5H5N5OS
Molar mass
183.19 g/mol
Exact mass
183.0215 Da
logP
-0.24Crippen estimate
Polar surface area
101.4 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
0

Identifiers

CAS number
28128-40-7
SMILES
N=c1nc(O)c2nc(S)[nH]c2[nH]1
InChIKey
JHEKNTQSGTVPAO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)

Weigh it out

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

Names and synonyms

11 names
  • 6H-Purin-6-one, 2-amino-1,7,8,9-tetrahydro-8-thioxo-
  • Guanine, 8-mercapto-
  • 2-Amino-1,7,8,9-tetrahydro-8-thioxo-6H-purin-6-one
  • 2-Amino-6-hydroxy-8-mercaptopurine
  • 8-Thioguanine
  • NSC 29188
  • 2-Amino-8-sulfanyl-6,9-dihydro-1H-purin-6-one
  • 2-Amino-8-mercapto-7H-purin-6-ol
  • 2-Amino-8-thioxo-1,7,8,9-tetrahydro-purin-6-one
  • 2-Amino-8-sulfanylidene-7,9-dihydro-3H-purin-6-one
  • 2-Amino-8-sulfanyl-6,7-dihydro-1H-purin-6-one

Work with 8-Mercaptoguanine

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

8-Azaguanine134-58-753 % similar Guanine73-40-551 % similar Guanine hydrochloride635-39-248 % similar 1,2,3,7,8,9-Hexahydro-2,8-dithioxo-6H-purin-6-one15986-32-046 % similar Pterin2236-60-445 % similar 6,7-Dimethylpterin611-55-244 % similar Guanine sulfate10333-92-342 % similar 2-Amino-5,6-dimethyl-4(3H)-pyrimidinone3977-23-941 % similar

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

Elsewhere

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