chempirical

Englate

C9H12N5NaO4CAS 8000-10-0277.22 g/mol

Open in Covalent MOL file
NONNHNOH2NO−ONa+
Carboxylic acidPrimary amine

Properties

Molecular formula
C9H12N5NaO4
Molar mass
277.22 g/mol
Exact mass
277.0787 Da
Density
1.05 g/mL (at 20 °C)
logP
-2.39Crippen estimate
Polar surface area
136.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1

Identifiers

CAS number
8000-10-0
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O.NCC([O-])=O.[Na+]
InChIKey
CYQWSJWKWVOUDG-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);

Weigh it out

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

Names and synonyms

9 names
  • Glycine, mixt. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt (1:1)
  • Glycine, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, sodium salt, mixt. contg.
  • Theophylline sodium glycinate
  • Glycin theophyllinate
  • Bronchoparat
  • Panophylline
  • Pemophyllin
  • Glytheonate

Work with Englate

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

Aminophylline317-34-066 % similar Theophylline58-55-966 % similar 1,3-Dimethylxanthine monohydrate5967-84-062 % similar Ibmx28822-58-447 % similar Glycine sodium6000-44-841 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-438 % similar 8-Chlorotheophylline85-18-737 % similar 1,3-Dimethyluric acid944-73-036 % similar

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

Same formula

Ganciclovir sodium107910-75-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook