(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol

C6H13NO5 — CID 91573327

IUPAC(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol
SMILESOC[C@@H](O)[C@H]1NC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13NO5/c8-1-2(9)3-4(10)5(11)6(12)7-3/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1
InChIKeyAHYBEVIFNOJPNA-QTVWNMPRSA-N
MW179.17 g/mol
LogP-3.65
Rot. Bonds2

About (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol

(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol (PubChem CID 91573327) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol.

Molecular Properties

Compound Name(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol
PubChem CID91573327
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol
SMILESOC[C@@H](O)[C@H]1NC(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C6H13NO5/c8-1-2(9)3-4(10)5(11)6(12)7-3/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1
InChIKeyAHYBEVIFNOJPNA-QTVWNMPRSA-N
XLogP-3.65
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500179.17
LogP ≤ 5-3.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol?
The IUPAC name of (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol (CID 91573327) is (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol.
What is the SMILES notation for (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol?
The canonical SMILES for (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol is OC[C@@H](O)[C@H]1NC(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol?
The InChIKey is AHYBEVIFNOJPNA-QTVWNMPRSA-N. The full InChI is InChI=1S/C6H13NO5/c8-1-2(9)3-4(10)5(11)6(12)7-3/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1.
What are the key properties of (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol?
(3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol has a molecular weight of 179.17 g/mol, XLogP of -3.65, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]pyrrolidine-2,3,4-triol is sourced from PubChem (CID 91573327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).