(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol

C9H13NO3S — CID 10514933

IUPAC(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13NO3S/c11-4-5-8(12)9(13)7(10-5)6-2-1-3-14-6/h1-3,5,7-13H,4H2/t5-,7-,8-,9+/m1/s1
InChIKeyVKZYFNKRQWKPFI-YYNOVJQHSA-N
MW215.27 g/mol
LogP-0.52
Rot. Bonds2

About (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol (PubChem CID 10514933) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol
PubChem CID10514933
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol
SMILESOC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H13NO3S/c11-4-5-8(12)9(13)7(10-5)6-2-1-3-14-6/h1-3,5,7-13H,4H2/t5-,7-,8-,9+/m1/s1
InChIKeyVKZYFNKRQWKPFI-YYNOVJQHSA-N
XLogP-0.52
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol (CID 10514933) is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol is OC[C@H]1N[C@H](c2cccs2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol?
The InChIKey is VKZYFNKRQWKPFI-YYNOVJQHSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-4-5-8(12)9(13)7(10-5)6-2-1-3-14-6/h1-3,5,7-13H,4H2/t5-,7-,8-,9+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol?
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol has a molecular weight of 215.27 g/mol, XLogP of -0.52, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-thiophen-2-ylpyrrolidine-3,4-diol is sourced from PubChem (CID 10514933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).