chempirical

1,3-Dimethylxanthine monohydrate

C7H10N4O3CAS 5967-84-0198.18 g/mol

Open in Covalent MOL file
NONNHNOH2O

Properties

Molecular formula
C7H10N4O3
Molar mass
198.18 g/mol
Exact mass
198.0753 Da
Melting point
270–274 °C
logP
-1.86Crippen estimate
Polar surface area
104.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
5967-84-0
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O.O
InChIKey
INQSMEFCAIHTJG-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2

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

Names and synonyms

4 names
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
  • Theophylline, monohydrate
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate
  • Theopylline monohydrate

Work with 1,3-Dimethylxanthine monohydrate

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

Theophylline58-55-991 % similar Aminophylline317-34-078 % similar Englate8000-10-062 % similar Ibmx28822-58-460 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-449 % similar 8-Chlorotheophylline85-18-748 % similar 1,3-Dimethyluric acid944-73-047 % similar 3-Methylxanthine1076-22-845 % similar

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

Same formula

Cymoxanil57966-95-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook