277
  Mrv0541 02231214342D          

 13 14  0  0  0  0            999 V2000
    3.0791    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00277

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Theophylline

> <SYNONYMS>
Dimethylxanthine; Pseudotheophylline; Theophyline; Theophyllin; Theophylline aminoacetate; Theophylline Anhydrous

> <BRANDS>
Accurbron; Acet-Theocin; Aerobin; Aerolate; Aerolate III; Aerolate SR; Afonilm; Afonilum; Aquaphyllin; Armophylline; Asbron; Asmalix; Asmax; Austyn; Bilordyl; Bronchoretard; Bronkodyl; Bronkodyl SR; Cetraphylline; Choledyl SA; Chronophyllin; Constant T; Diffumal; Diphyllin; Doraphyllin; Duraphyl; Duraphyllin; Dyspne-Inhal; Egifilin; Elan; Elixex; Elixicon; Elixomin; Elixophyllin; Elixophyllin SR; Elixophylline; Etheophyl; Euphyllin; Euphylline; Euphylong; Labid; Lanophyllin; Lasma; Liquophylline; Liquorice; Maphylline; Medaphyllin; Nuelin; Optiphyllin; Parkophyllin; Physpan; Pro-Vent; Pulmidur; Pulmo-Timelets; Quibron; Quibron T; Quibron T/SR; Quibron-T; Quibron-T/SR; Respbid; Respicur; Respid; Slo-Bid; Slo-Phyllin; Solosin; Somophyllin CRT; Somophyllin T; Somophyllin-CRT; Somophyllin-DF; Somophyllin-T; Spophyllin Retard; Sustaire; Synophylate; Synophylate-L.A. Cenules; T-Phyl; Talotren; Tefamin; Telb-DS; Telbans Dry Syrup; Teocen 200; Teofilina; Teofyllamin; Teolair; Teonova; Teosona; Tesona; Theacitin; Theal Tablets; Theo 24; Theo-11; Theo-24; Theo-DS; Theo-Dur; Theo-Nite; Theo-Sav; Theobid; Theobid Duracap; Theobid Jr.; Theochron; Theocin; Theoclair-SR; Theoclear; Theoclear 80; Theoclear L.A.-130; Theoclear LA; Theoclear-200; Theoclear-80; Theocontin; Theodel; Theodrip; Theodur Dry Syrup; Theofol; Theograd; Theolair; Theolair-SR; Theolix; Theolixir; Theona P; Theopek; Theophyl; Theophyl-225; Theophyl-SR; Theophylline-SR; Theoplus; Theospan; Theostat; Theostat 80; Theotard; Theovent; Uni-Dur; Unifyl; Unilong; Uniphyl; Uniphyllin; Xanthium; Xantivent

> <CHEMICAL_FORMULA>
C7H8N4O2

> <MOLECULAR_WEIGHT>
180.164

> <EXACT_MASS>
180.06472552

> <IUPAC_NAME>
1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <INCHI_KEY>
InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <SMILES>
CN1C2=C(NC=N2)C(=O)N(C)C1=O

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.77

> <ALOGPS_LOGS>
-0.9

> <JCHEM_POLARIZABILITY>
16.86

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
44.93

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

$$$$