Propentofylline
PubChem CID: 4938
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| Compound Synonyms | propentofylline, 55242-55-2, Propentophylline, Hextol, HWA 285, Karsivan, HWA-285, Albert-285, Propentofylina, Propentofyllinum, 3-Methyl-1-(5-oxohexyl)-7-propylxanthine, HOE-285, 3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione, Propentofylina [INN-Spanish], Propentofyllinum [INN-Latin], Propentofilina, 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione, 3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6(3H,7H)-dione, 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-, NSC-752424, BRN 1156290, 5RTA398U4H, DTXSID4045189, Propentofylline [INN:BAN:JAN], PROPENTOFYLLINE [MI], PROPENTOFYLLINE [INN], PROPENTOFYLLINE [JAN], PROPENTOFYLLINE [MART.], DTXCID2025189, PROPENTOFYLLINE [WHO-DD], 5-26-14-00082 (Beilstein Handbook Reference), NSC 752424, NCGC00015861-04, 3-Methyl-1-(5-Oxohexyl)-7-Propyl-3,7-Dihydro-1h-Purine-2,6-Dione, Propentofylina (INN-Spanish), Propentofyllinum (INN-Latin), PROPENTOFYLLINE (MART.), CAS-55242-55-2, SR-01000075642, apaxifyllinum, UNII-5RTA398U4H, Viviq, 1-(5'-oxohexyl)-3-methyl-7-propylxanthine, 3arx, POY, Propentofylline, solid, 3as2, Spectrum3_001834, Lopac-P-9689, Propentofylline (JAN/INN), Lopac0_001015, SCHEMBL74602, BSPBio_003507, MLS001060796, CHEMBL1079905, CHEBI:32061, KBio3_003012, N06BC02, HMS2197A12, HMS3263K11, HMS3355F02, RYB51637, Tox21 110247, Tox21_110247, Tox21_501015, BDBM50492435, MFCD00133785, NSC752424, AKOS016003243, Tox21_110247_1, CCG-205095, DB06479, FP27197, LP01015, SDCCGSBI-0050988.P003, NCGC00015861-01, NCGC00015861-02, NCGC00015861-03, NCGC00015861-06, NCGC00015861-07, NCGC00015861-08, NCGC00015861-09, NCGC00094307-01, NCGC00094307-02, NCGC00094307-03, NCGC00178023-01, NCGC00261700-01, SMR000486263, SBI-0050988.P002, 1-(5-Oxohexyl)-3-methyl-7-propylxanthine, DB-052700, HY-107203, CS-0027629, EU-0101015, NS00015462, D01630, P 9689, Q2888695, SR-01000075642-1, SR-01000075642-5, BRD-K59273480-001-01-5, BRD-K59273480-001-10-6, 3-methyl-1-(5-oxohexyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 3,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dione, HWA-285, Albert-285, 611-242-7 |
|---|---|
| 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 | CCCncncc5c=O)nCCCCC=O)C))))))c=O)n6C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Imidazopyrimidines |
| Scaffold Graph Node Level | OC1NC(O)C2NCNC2N1 |
| Classyfire Subclass | Purines and purine derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22N4O3 |
| Scaffold Graph Node Bond Level | O=c1[nH]c(=O)c2[nH]cnc2[nH]1 |
| Inchi Key | RBQOQRRFDPXAGN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | propentofylline |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cn(c)C, cnc |
| Compound Name | Propentofylline |
| Exact Mass | 306.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.169 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.36 |
| 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/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 |
| Smiles | CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=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