(1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
PubChem CID: 162990888
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C12H20N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBHUNOHYVYVNIP-IYKVGLELSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.137 |
| Rotatable Bond Count | 8.0 |
| Logd | -2.349 |
| Compound Name | (1R,2S,3R)-1-[6-[(2R,3S)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.127 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 304.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.4753176285714291 |
| Inchi | InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10-,11-,12-/m1/s1 |
| Smiles | C1=C(N=C(C=N1)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@H]([C@H](CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Valdiviana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients