1,3,9-Trimethyl-8-nitrosopurine-2,6-dione
PubChem CID: 23428337
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,9-trimethyl-8-nitrosopurine-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C8H9N5O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXEHWGABOZWZHQ-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -1.703 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.386 |
| Compound Name | 1,3,9-Trimethyl-8-nitrosopurine-2,6-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 223.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 223.071 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 223.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2544404 |
| Inchi | InChI=1S/C8H9N5O3/c1-11-5-4(9-7(11)10-16)6(14)13(3)8(15)12(5)2/h1-3H3 |
| Smiles | CN1C2=C(C(=O)N(C(=O)N2C)C)N=C1N=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients