chempirical

Theophylline

C7H8N4O2CAS 58-55-9180.17 g/mol

Open in Covalent MOL file
NONNHNO

Properties

Molecular formula
C7H8N4O2
Molar mass
180.17 g/mol
Exact mass
180.0647 Da
Melting point
270 °C
logP
-1.04Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
58-55-9
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

Weigh it out

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

Names and synonyms

99 names · show all
  • Unilong
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 3,9-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • 1,3-Dimethylxanthine
  • Elixophylline
  • Pseudotheophylline
  • Theophyllin
  • Elixophyllin
  • Theograd
  • Solosin
  • Lanophyllin
  • Liquophylline
  • Optiphyllin
  • Parkophyllin
  • Theofol
  • Theolair
  • Slo-phyllin
  • Nuelin
  • Theo-dur
  • Theona P
  • Quibron T/SR
  • Theodel
  • Uniphyllin
  • Euphylong
  • Armophylline
  • Theotard
  • Teonova
  • Elan
  • Spophyllin retard
  • Austyn
  • Asmax
  • Duraphyl
  • Egifilin
  • Quibron T
  • Uniphyl
  • Theodrip
  • Theopek
  • Pulmo-timelets
  • Sustaire
  • Bilordyl
  • Somophyllin CRT
  • Theostat
  • Afonilm
  • Bronkodyl
  • Unifyl
  • Etheophyl
  • Cetraphylline
  • Theon
  • Slo-bid
  • Theo-sav
  • Theovent
  • Xanthium
  • Theo 24
  • Theobid
  • Theoclear
  • Talotren
  • Constant T
  • Aerolate
  • Theophyl
  • Lasma
  • Brochoretard
  • Theobid duracap
  • Theochron
  • Duraphyllin
  • LaBID
  • Theoplus
  • Aerobin
  • Tesona
  • Physpan
  • PulmiDur
  • Pro-vent
  • Accurbron
  • Diffumal
  • Somophyllin T
  • Respbid
  • Teocen 200
  • NSC 2066
  • Chronophyllin
  • Theo-nite
  • Respicur
  • Telb-DS
  • Theo-DS
  • Theodur dry syrup
  • Telbans dry syrup
  • Insanovin
  • Unicontin CR
  • Telbans
  • Controfilina 200
  • Phylobid
  • Apnecut
  • Throphylline
  • GM 501 SpermMobil
  • Teotard
  • Teotard 350
  • 1,3-Dimethyl-1H-purine-2,6(3H,7H)-dione
  • 1,3-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
  • 1,3-Dimethyl-3,7-dihydro-purine-2,6-dione
  • 1,3-Dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

Work with Theophylline

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

1,3-Dimethylxanthine monohydrate5967-84-091 % similar Aminophylline317-34-085 % similar Englate8000-10-066 % similar Ibmx28822-58-465 % similar 8-Chlorotheophylline85-18-751 % similar 1,3-Dimethyluric acid944-73-050 % similar 3-Methylxanthine1076-22-849 % similar 1-Methylxanthine6136-37-449 % similar

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

Same formula

Paraxanthine611-59-6 Theobromine83-67-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook