1,4-Dideoxy-1,4-imino-d-arabinitol
PubChem CID: 451991
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| Compound Synonyms | 1,4-dideoxy-1,4-imino-d-arabinitol, (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol, imino-D-arabinitol, 259140-24-4, CHEMBL80254, 100937-52-8, 3,4-Pyrrolidinediol, 2-(hydroxymethyl-14C)-, (2R,3R,4R)-, 1,4-Dideoxy-1,4-imino-arabinitol, (2R,3R,4R)-2-Hydroxymethyl-pyrrolidine-3,4-diol, rel-(2R,3R,4R)-2-(Hydroxymethyl)pyrrolidine-3,4-diol, 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4R)-, BDBM50031485, 187339-50-0, 1AB, 1,4-dideoxy-1,4-imino-D-arabinito, 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL, Lopac0_000366, MLS002153179, SCHEMBL143519, CHEMBL305131, DTXSID10180589, CHEBI:228940, OQEBIHBLFRADNM-UOWFLXDJSA-N, HMS2233K17, 1,4-ideoxy-1,4-mino--rabinitol, BDBM50016703, AKOS006343749, CCG-204461, SDCCGSBI-0050354.P002, NCGC00162133-01, NCGC00162133-02, NCGC00162133-03, SMR001230671, (2R,3R,4R)- 2-hydroxymethyl-pyrrolidine-3,4-diol, (2R,3R,4R)-3,4-dihydroxy-2-hydroxymethylpyrrolidine, Q27451846 |
|---|---|
| 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 | P06737, O43451, P23739, O70282, Q02401, P28494, P21139, Q6P762, P08019, P35573, Q9HCG7, P07265, Q42656, Q58D55, Q2KIM0, Q6P7A9, Q4FZV0, I3LIR5, O95149, O75496, Q13148, n.a., P09811, P00489, C0HJB3 |
| Iupac Name | (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT1667, NPT497, NPT514, NPT513 |
| Xlogp | -1.7 |
| Molecular Formula | C5H11NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQEBIHBLFRADNM-UOWFLXDJSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.032 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.043 |
| Compound Name | 1,4-Dideoxy-1,4-imino-d-arabinitol |
| 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 | 0.137639 |
| 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 Desmodium Canum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all