chempirical

7-Deazahypoxanthine

C6H5N3OCAS 3680-71-5135.13 g/mol

Open in Covalent MOL file
OHNNHN
Phenol

Properties

Molecular formula
C6H5N3O
Molar mass
135.13 g/mol
Exact mass
135.0433 Da
logP
0.66Crippen estimate
Polar surface area
61.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0

Identifiers

CAS number
3680-71-5
SMILES
Oc1ncnc2[nH]ccc12
InChIKey
FBMZEITWVNHWJW-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)

Weigh it out

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

Names and synonyms

9 names
  • 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 3,7-dihydro-
  • 7H-Pyrrolo[2,3-d]pyrimidin-4-ol
  • 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-
  • 3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
  • NSC 124164
  • NSC 59251
  • 1H-Pyrrolo[2,3-d]pyrimidin-4-ol
  • 1,7-Dihydropyrrolo[2,3-d]pyrimidin-4-one
  • 1H,4H,7H-Pyrrolo[2,3-d]pyrimidin-4-one

Work with 7-Deazahypoxanthine

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

7-Deazaxanthine39929-79-852 % similar Hypoxanthine68-94-048 % similar Quinazolinone491-36-145 % similar 3,6-Dihydro-7H-1,2,3-triazolo[4,5-D]pyrimidin-7-one2683-90-142 % similar Allopurinol315-30-042 % similar 5-Fluoro-4-iodo-1H-pyrrolo[2,3-B]pyridine1015610-23-740 % similar 4-Methoxy-1H-pyrrolo(2,3-b)pyridine122379-63-939 % similar 6-Iodo-4(3H)-quinazolinone16064-08-739 % similar

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

Same formula

Pyrrolo[2,1-F][1,2,4]triazin-4(1H)-one159326-71-3 Furo[2,3-D]pyrimidin-4-amine186454-70-6 Hydroxybenzotriazole2592-95-2 4-Hydroxybenzotriazole26725-51-9 1,2,4-Triazolo[4,3-A]pyridin-3(2H)-one6969-71-7 2,1,3-Benzoxadiazol-4-amine767-63-5

Elsewhere

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