(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

C6H12NO4+ — CID 89313243

IUPAC(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESC[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1O
InChIInChI=1S/C6H12NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-11H,1H3/q+1/t3-,4+,5-,6-/m1/s1
InChIKeyNUDJKFYUIDGBNQ-JGWLITMVSA-N
MW162.16 g/mol
LogP-2.06
Rot. Bonds1

About (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol

(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (PubChem CID 89313243) has the molecular formula C6H12NO4+ and a molecular weight of 162.16 g/mol. Its IUPAC name is (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
PubChem CID89313243
Molecular FormulaC6H12NO4+
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Name(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
SMILESC[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1O
InChIInChI=1S/C6H12NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-11H,1H3/q+1/t3-,4+,5-,6-/m1/s1
InChIKeyNUDJKFYUIDGBNQ-JGWLITMVSA-N
XLogP-2.06
TPSA83.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-2.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Nectrisine
CID 122106
(2R,3R,4R)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
CID 10329322
3,4-Dihydro-3,4-dihydroxy-2H-pyrrole-2-methanol
CID 13923278
(4S)-2-[(1S)-1,2-dihydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 87826024
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313247
1-hydroxy-2-(methoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313258
1-Hydroxy-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-1-ium-3,4,5-triol
CID 89313259
1-hydroxy-2,5-bis(hydroxymethyl)-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313279
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrole-3,4-diol
CID 89313323
(2S,3R,4R)-1-hydroxy-2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 89313388
(2S,3S,4S)-2-(Hydroxymethyl)-3,4-dihydro-2H-pyrrole-3,4-diol
CID 10080435
2-(hydroxymethyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol
CID 24872823

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The IUPAC name of (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol (CID 89313243) is (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The canonical SMILES for (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is C[C@@H](O)[C@@H]1[C@H](O)[C@@H](O)C=[N+]1O.
What is the InChIKey of (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
The InChIKey is NUDJKFYUIDGBNQ-JGWLITMVSA-N. The full InChI is InChI=1S/C6H12NO4/c1-3(8)5-6(10)4(9)2-7(5)11/h2-6,8-11H,1H3/q+1/t3-,4+,5-,6-/m1/s1.
What are the key properties of (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol?
(2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol has a molecular weight of 162.16 g/mol, XLogP of -2.06, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-1-hydroxy-2-[(1R)-1-hydroxyethyl]-3,4-dihydro-2H-pyrrol-1-ium-3,4-diol is sourced from PubChem (CID 89313243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).