chempirical

Doxofylline

C11H14N4O4CAS 69975-86-6266.26 g/mol

Open in Covalent MOL file
NONNOONO
AcetalEther

Properties

Molecular formula
C11H14N4O4
Molar mass
266.26 g/mol
Exact mass
266.1015 Da
Melting point
144–145.5 °C
logP
-1.19Crippen estimate
Polar surface area
80.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
69975-86-6
SMILES
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
InChIKey
HWXIGFIVGWUZAO-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

Weigh it out

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

Names and synonyms

12 names
  • 1H-Purine-2,6-dione, 7-(1,3-dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-
  • Theophylline, 7-(1,3-dioxolan-2-ylmethyl)-
  • 7-(1,3-Dioxolan-2-ylmethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 2-(7′-Theophyllinemethyl)-1,3-dioxolane
  • ABC 1213
  • Dioxyfilline
  • Doxophylline
  • Ansimar
  • Maxivent
  • ABC 12/3
  • Ventax
  • Synasma

Work with Doxofylline

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

Proxyphylline603-00-967 % similar Diprophylline479-18-563 % similar Etofylline519-37-960 % similar Acefylline652-37-957 % similar Caffeine58-08-255 % similar Caffeine monohydrate5743-12-451 % similar Theofibrate54504-70-045 % similar Xanthinol nicotinate437-74-141 % similar

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

Same formula

6-Methylpurine riboside14675-48-0 Tubercidin69-33-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook