7-Deazaxanthine

C6H5N3O2CAS 39929-79-8151.12 g/mol

Open in Covalent MOL file
HONOHNHN
Phenol

Properties

Molecular formula
C6H5N3O2
Molar mass
151.12 g/mol
Exact mass
151.0382 Da
Melting point
above 330 °C
logP
0.37Crippen estimate
Polar surface area
82.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
39929-79-8
SMILES
Oc1nc(O)c2cc[nH]c2n1
InChIKey
HASUWNAFLUMMFI-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
  • 7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol
  • 1,7-Dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
  • 1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione

Work with 7-Deazaxanthine

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-Deazahypoxanthine3680-71-552 % similar Xanthine69-89-648 % similar Quinazolinedione86-96-447 % similar 3H-1,2,3-Triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione1468-26-441 % similar Uric acid69-93-241 % similar 4,6-Dichloro-1H-pyrrolo[2,3-b]pyridine5912-18-539 % similar 4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine71149-52-538 % similar 2-Amino-4-chloropyrrolo[2,3-D]pyrimidine84955-31-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Furan-2-yl)-1,3,4-oxadiazol-2-amine7659-06-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook