chempirical

Proxyphylline

C10H14N4O3CAS 603-00-9238.25 g/mol

Open in Covalent MOL file
OHNNONON
Alcohol

Properties

Molecular formula
C10H14N4O3
Molar mass
238.25 g/mol
Exact mass
238.1066 Da
Melting point
135.5 °C
logP
-1.19Crippen estimate
Polar surface area
82.0 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
603-00-9
SMILES
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey
KYHQZNGJUGFTGR-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3

Weigh it out

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

Names and synonyms

26 names · show all
  • 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-
  • Theophylline, 7-(2-hydroxypropyl)-
  • 3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione
  • Brontyl
  • 1,3-Dimethyl-7-(2-hydroxypropyl)xanthine
  • 7-(β-Hydroxypropyl)theophylline
  • Purophyllin
  • 7-(2-Hydroxypropyl)theophylline
  • Spasmolysin
  • Hydroxypropyltheophylline
  • 2-Hydroxypropyl-7-theophylline
  • Oxypropyltheophylline
  • β-Hydroxypropyltheophylline
  • Proxiphylline
  • 7-(β-Hydroxypropyl)-1,3-dimethylxanthine
  • Theoden
  • Sanwaphyllin
  • Sigophyl
  • Thean
  • Monophylline
  • 2,6-Dioxo-3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethylpurine
  • (±)-Proxyphyllin
  • Proxy-retardoral
  • Theon
  • Spantin
  • NSC 163343

Work with Proxyphylline

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

Diprophylline479-18-572 % similar Doxofylline69975-86-667 % similar Etofylline519-37-964 % similar Acefylline652-37-962 % similar Caffeine58-08-256 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-452 % similar Xanthinol nicotinate437-74-145 % similar Theofibrate54504-70-042 % similar

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

Elsewhere

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