3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)-
Basic information
- CAS
105990-40-7- Standard SMILES
OC[C@@H]1NC[C@@H](O)[C@H]1O- InChIKey
OQEBIHBLFRADNM-LMVFSUKVSA-N- Molecular formula
- C5H11NO3
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.07389321
Names & identifiers
- Preferred name
- 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)-
- IUPAC
- (2S,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol
- English name
- 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-rel-
- Molecular formula
- C5H11NO3
- Molecular weight
- 133.15
Names & synonyms
105990-40-71,4-Dideoxy-1,4-imino-L-ribitol3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S,3S,4R)-DTXSID501474593,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2S-(2alpha,3beta,4beta))-RefChem:271334DTXCID1069950LRib(2S,3S,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diolrac-(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diolLopac-D-1542SCHEMBL4020575
Show more names
1,4-Dideoxy-1,4-imino-DL-ribitol(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diolrel-(2R,3R,4S)-2-(Hydroxymethyl)-3,4-pyrrolidinediol3,4-Pyrrolidinediol, 2-(hydroxymethyl)-, (2R,3R,4S)-rel-
CHEMBL1531321NCGC00015328-01(-)-1,4-dideoxy-1,4-imino-l-ribitolEN300-266905273,4-Pyrrolidinediol, 2-(hydroxymethyl)-, [2S-(2.alpha.,3.beta.,4.beta.)]-
Database identifiers
- CAS
105990-40-7、186759-56-8- PubChem CID
- 452009
- DTXSID
DTXSID50147459- ChEMBL
CHEMBL1531321- Nikkaji
- J811.156A
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 72.7 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 98.2
Physicochemical properties
- Boiling point
- 319.1 · 319.1±37.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- pka
- 14.13 · 14.13±0.60(Predicted)
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Compound notes
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