sodium
PubChem CID: 24848106
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, [3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury, 1,3-dimethyl-7H-purine-2,6-dione, dihydrate |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H27HgN5NaO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKESVQPODPXKGQ-UHFFFAOYSA-M |
| Fcsp3 | 0.3 |
| Logs | -2.742 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.866 |
| Compound Name | sodium, [3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury, 1,3-dimethyl-7H-purine-2,6-dione, dihydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 706.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.141 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 705.0 |
| Covalent Unit Count | 5.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.2H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16, 1-10-5-4(8-3-9-5)6(12)11(2)7(10)13, , , , /h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16), 3H,1-2H3,(H,8,9), , , 2*1H2/q, , , +1, , /p-1 |
| Smiles | CN1C2=C(C(=O)N(C1=O)C)NC=N2.COC(CNC(=O)C1=CC=CC=C1OCC(=O)[O-])C[Hg].O.O.[Na+] |
| Nring | 2.0 |
| 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 Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients