7-Methyl-1,3-bis(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID: 67659952
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| Compound Synonyms | SCHEMBL8679699 |
|---|---|
| Topological Polar Surface Area | 58.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-1,3-bis(3-methylbut-2-enyl)purine-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H22N4O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEHJLZKHWUGOFE-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.354 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.852 |
| Compound Name | 7-Methyl-1,3-bis(3-methylbut-2-enyl)purine-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.174 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 302.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.632570872727272 |
| Inchi | InChI=1S/C16H22N4O2/c1-11(2)6-8-19-14-13(18(5)10-17-14)15(21)20(16(19)22)9-7-12(3)4/h6-7,10H,8-9H2,1-5H3 |
| Smiles | CC(=CCN1C2=C(C(=O)N(C1=O)CC=C(C)C)N(C=N2)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Parthenocissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients