(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

C8H15NO4 — CID 14164816

IUPAC(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)CCN21
InChIInChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyAIQMLBKBQCVDEY-CBQIKETKSA-N
MW189.21 g/mol
LogP-2.48
Rot. Bonds1

About (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (PubChem CID 14164816) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.

Molecular Properties

Compound Name(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
PubChem CID14164816
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)CCN21
InChIInChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyAIQMLBKBQCVDEY-CBQIKETKSA-N
XLogP-2.48
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R,7S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 16760066
(1R,2R,3R,8S,8aR)-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 10774503
(1S,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171720870
3-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 130149283
N-[[(1R,2R,3R,7S,8R)-1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
CID 91864564
(1R,2R,3S,7S,8R)-1,2,7-trihydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 14863933
(1R,2R,3R,6R,7S,8S)-6-fluoro-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 171345019
(1R,2R,3R,7S,8S)-6,6-difluoro-3-(hydroxymethyl)-1,2,3,5,7,8-hexahydropyrrolizine-1,2,7-triol
CID 171346542
2-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 20607201
N-[3-[[(1S,2R,3R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]methoxy]propyl]acetamide
CID 10946588
(1S,6R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 11052417
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The IUPAC name of (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol (CID 14164816) is (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol.
What is the SMILES notation for (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The canonical SMILES for (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H](O)CCN21.
What is the InChIKey of (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
The InChIKey is AIQMLBKBQCVDEY-CBQIKETKSA-N. The full InChI is InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol?
(1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol has a molecular weight of 189.21 g/mol, XLogP of -2.48, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,7R,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol is sourced from PubChem (CID 14164816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).