(4S,5S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-5-hydroxy-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
PubChem CID: 5323782
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (4S,5S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-5-hydroxy-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid, InChI=1/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C12H14BrN3O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMRGGLUETWXFCH-AUTRQRHGSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -1.892 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.151 |
| Compound Name | (4S,5S,6S)-6-(((4-Bromo-1H-pyrrole-2-carbonyl)oxy)methyl)-5-hydroxy-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.012 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.284607276190476 |
| Inchi | InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1 |
| Smiles | C[C@@]1([C@H]([C@H](N=CN1)C(=O)O)O)COC(=O)C2=CC(=CN2)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Arctioides (Plant) Rel Props:Source_db:cmaup_ingredients