CID 19427643
PubChem CID: 19427643
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | KPILEYHQAXBFOG-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Substituent Name | Alkaloid or derivatives, Xanthine, Purine, Imidazopyrimidine, Hydroxypyrimidine, Pyrimidine, Heteroaromatic compound, Imidazole, Azole, Azacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Synonyms | 1H-Purine-2,6-diol, 1H-Purine-2,6-dione, 3,7-dihydro-, 1H-Purine-2,6-dione, 3,9-dihydro-, 2-Oxohypoxanthine, 2,6-Dihydroxypurine, 2,6-Dioxo-1,2,3, 6-tetrahydropurine, 2,6-Dioxo-1,2,3,6-tetrahydropurine, 2,6-Dioxopurine, 2,6-Purinediol, 2,6(1,3)-Purinedion, 3,7-dihydro-1H-Purine-2,6-dione, 3,7-Dihydro-1H-purine-2,6-dione, 9CI, 3,7-Dihydropurine-2,6-dione, 3,9-Dihydro-1H-purine-2,6-dione, 3,9-Dihydro-purine-2,6-dione, 7H-xanthine, 9H-Purine-2,6-(1H,3H)-dione, 9H-Purine-2,6-diol, 9H-Purine-2,6(1H,3H)-dione, 9H-Xanthine, Dioxopurine, Isoxanthine, Pseudoxanthine, Purine-2,6-(1H,3H)-dione, Purine-2,6-diol, Purine-2,6(1H,3H)-dione, Purine-2(3H),6(1H)-dione, Xan, Xanthic oxide, Xanthin |
| Heavy Atom Count | 33.0 |
| Pathway Kegg Map Id | map00230 |
| Compound Name | CID 19427643 |
| Kingdom | Organic compounds |
| Description | Found in potatoes, coffee beans, etc. |
| Exact Mass | 456.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 456.33 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 3.0 |
| Enzyme Uniprot Id | P00491 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydropurine-2,6-dione |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/3C5H4N4O2/c3*10-4-2-3(7-1-6-2)8-5(11)9-4/h3*1H,(H3,6,7,8,9,10,11) |
| Smiles | C1=NC2=C(N1)C(=O)NC(=O)N2.C1=NC2=C(N1)C(=O)NC(=O)N2.C1=NC2=C(N1)C(=O)NC(=O)N2 |
| Superclass | Alkaloids and derivatives |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H12N12O6 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all