3,7-di((113C)methyl)purine-2,6-dione
PubChem CID: 9989875
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 2.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-di((113C)methyl)purine-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C7H8N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAPQBXQYLJRXSA-ZDOIIHCHSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.602 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.534 |
| Compound Name | 3,7-di((113C)methyl)purine-2,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.071 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 182.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.916348292323692 |
| Inchi | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1+1,2+1 |
| Smiles | [13CH3]N1C=NC2=C1C(=O)NC(=O)N2[13CH3] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cola Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paullinia Cupana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients