3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-
PubChem CID: 446222
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| Compound Synonyms | IMINORIBITOL, 1,4-Dideoxy-1,4-imino-D-ribitol, 105990-41-8, DRib, (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol, 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-, CHEMBL261634, 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R-(2a,3b,4b))-, rel-(2R,3R,4S)-2-(Hydroxymethyl)pyrrolidine-3,4-diol, 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL, 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, [2R-(2a,3b,4b)]-, IMR, SCHEMBL1223493, CHEBI:190078, OQEBIHBLFRADNM-MROZADKFSA-N, DTXSID901303412, BDBM50234567, AKOS006350495, Q27461466 |
|---|---|
| Topological Polar Surface Area | 72.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.2 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P35573, Q9GPQ4, Q6P7A9, Q42656, Q2KIM0, P23739, Q4FZV0, Q58D55, Q16706, Q9UKM7 |
| Iupac Name | (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT1132, NPT1133 |
| Xlogp | -1.7 |
| Molecular Formula | C5H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQEBIHBLFRADNM-MROZADKFSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.112 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.834 |
| Compound Name | 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 133.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 133.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.1438886000000001 |
| Inchi | InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H](N1)CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all