6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione
PubChem CID: 25200994
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C9H10N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBOYABLKUPLHMP-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.046 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.253 |
| Compound Name | 6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.07 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 238.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.35955859999999984 |
| Inchi | InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,5,14H,2H2,1H3,(H2,10,12,13,16,17) |
| Smiles | CC(C(=O)C1=NC2C(=NC1)NC(=O)NC2=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients