Denbufylline
PubChem CID: 2984
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| Compound Synonyms | denbufylline, 57076-71-8, Denbufilina, BRL 30892, Denbufyllinum, Denbufilina [Spanish], Denbufyllinum [Latin], BRL-30892, 7-Acetonyl-1,3-dibutylxanthine, Denbufylline [INN:BAN], UNII-04B949KO6F, 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione, 1,3-Di-n-butyl-7-(2-oxopropyl)xanthine, 04B949KO6F, DENBUFYLLINE [INN], 3,7-Dihydro-1,3-dibutyl-7-(2-oxopropyl)-1H-purine-2,6-dione, DENBUFYLLINE [MART.], CHEMBL277465, DTXSID30205687, Denbufyllinum (Latin), 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dibutyl-7-(2-oxopropyl)-, DENBUFYLLINE (MART.), 7-(2'-oxopropyl)-1,3-di-n-butylxanthine, SCHEMBL127152, CHEBI:92669, DTXCID60128178, HMS2089J13, BDBM50047247, HSCI1_000304, AKOS030239799, FD21036, DB-053004, HY-130786, CS-0113384, NS00121941, AB01275458-01, SR-05000001455, SR-05000001455-1, BRD-K37792168-001-01-0, Q27164375, 1,3-Dibutyl-7-(2-oxo-propyl)-3,7-dihydro-purine-2,6-dione, 1,3-dibutyl-7-(2-oxopropyl)-1H-purine-2,6(3H,7H)-dione, 1,3-Dibutyl-7-(2-oxo-propyl)-3,7-dihydro-purine-2,6-dione (Denbufyllene), 1,3-Dibutyl-7-(2-oxo-propyl)-3,7-dihydro-purine-2,6-dione(denbufylline), 1,3-Di-n-butyl-7-[2'-oxopropyl)xanthine, BRL 30892, 1,3-Dibutyl-3,7-dihydro-7-(2-oxopropyl)-1H-purine-2,6-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C)C2CCCC2C1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | CCCCnc=O)cncnc5nc9=O))CCCC))))))))CC=O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | OC1NC(O)C2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dibutyl-7-(2-oxopropyl)purine-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24N4O3 |
| Scaffold Graph Node Bond Level | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| Inchi Key | HJPRDDKCXVCFOH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | denbufylline |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cn(c)C, cnc |
| Compound Name | Denbufylline |
| Exact Mass | 320.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.185 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3 |
| Smiles | CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:ISBN:9788172362089