2,5-Dideoxy-2,5-Imino-D-Mannitol
PubChem CID: 124702
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| Compound Synonyms | 2,5-Dideoxy-2,5-imino-D-mannitol, 59920-31-9, (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol, 2,5-Dihydroxymethyl-3,4-dihydroxypyrrolidine, 2,5-Anhydro-2,5-imino-D-mannitol, CHEBI:4289, CHEMBL312653, NSC613239, NSC624987, 2,5-Pyrrolidinedimethanol, 3,4-dihydroxy-, (2R,3R,4R,5R)-, 2,5-bis(hydroxymethyl)-3,4-dihydroxypyrrolidine, 2(r),5(r)-bis(hydroxymethyl)-3(r),4(r)-dihydroxypyrrolidine, 210115-92-7, NSC 624987, 2R,5R-dihydroxymethyl-3R,4R-dihydroxypyrrolidine, 2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol, SCHEMBL466574, DTXSID50943312, PFYHYHZGDNWFIF-KVTDHHQDSA-N, 2,5-imino-2,5-dideoxy-d-mannitol, BDBM50031481, HY-N11598, AKOS006280967, MD04702, DQQ, PD119439, CS-0650793, di(hydroxymethyl)dihydroxypyrrolidine (DMDP), 2,5-dihydroxymethyl-3,4-dihydroxy-pyrrolidine, 9D7F3C44-69AD-44CB-89DE-8A2E1A4AE7D1, Q27106325, (2R,3R,4R,5R)-2,5-Bis-hydroxymethyl-pyrrolidine-3,4-diol, D-Mannitol, 2,5-dideoxy-2,5-imino-, (6R-(6alpha,7alpha,7(R*)))-, 2R,5R-Bis(hydroxymethyl)-3R,4R-dihydroxypyrrolidine, DMDP, 2,5-Anhydro-2,5-imino-D-mannitol, DMDP pure |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Aminosugars, Pyrrolidine alkaloids |
| Deep Smiles | OC[C@H]N[C@@H][C@H][C@@H]5O))O))CO |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | O43451, P23739, O70282, Q02401, P28494, P21139, Q6P762, Q8BVW0, Q6P7A9, Q9MYM4, D3ZUM4, Q58D55, P10482, P35573, Q9HCG7, P07265, I3LIR5, Q2KIM0, C0HJB3 |
| Iupac Name | (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT497, NPT514, NPT513 |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H13NO4 |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFYHYHZGDNWFIF-KVTDHHQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.098 |
| Rotatable Bond Count | 2.0 |
| Logd | -2.124 |
| Synonyms | 2,5-dihydroxy me-3,4-di-oh-pyrrolidine, 2,5-dihydroxymethyl-3,4-dihydroxypyrrolidine, 25-dihydroxymethyl-34-dihydroxypyrrolidine |
| Esol Class | Highly soluble |
| Functional Groups | CNC, CO |
| Compound Name | 2,5-Dideoxy-2,5-Imino-D-Mannitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 163.17 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.40807779999999994 |
| Inchi | InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aminosugars and aminoglycosides, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaonema Treubii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angylocalyx Pynaertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lactuca Floridana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scorzoneroides Autumnalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all