(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol

C8H15NO4 — CID 57329425

IUPAC(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol
SMILESOC[C@]12C[C@H](O)C[C@H](N1)[C@H](O)[C@@H]2O
InChIInChI=1S/C8H15NO4/c10-3-8-2-4(11)1-5(9-8)6(12)7(8)13/h4-7,9-13H,1-3H2/t4-,5+,6+,7+,8+/m1/s1
InChIKeyWSQRNZIMEOBPFB-LQOSVEJXSA-N
MW189.21 g/mol
LogP-2.43
Rot. Bonds1

About (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol

(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol (PubChem CID 57329425) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol.

Molecular Properties

Compound Name(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol
PubChem CID57329425
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol
SMILESOC[C@]12C[C@H](O)C[C@H](N1)[C@H](O)[C@@H]2O
InChIInChI=1S/C8H15NO4/c10-3-8-2-4(11)1-5(9-8)6(12)7(8)13/h4-7,9-13H,1-3H2/t4-,5+,6+,7+,8+/m1/s1
InChIKeyWSQRNZIMEOBPFB-LQOSVEJXSA-N
XLogP-2.43
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol?
The IUPAC name of (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol (CID 57329425) is (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol.
What is the SMILES notation for (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol?
The canonical SMILES for (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol is OC[C@]12C[C@H](O)C[C@H](N1)[C@H](O)[C@@H]2O.
What is the InChIKey of (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol?
The InChIKey is WSQRNZIMEOBPFB-LQOSVEJXSA-N. The full InChI is InChI=1S/C8H15NO4/c10-3-8-2-4(11)1-5(9-8)6(12)7(8)13/h4-7,9-13H,1-3H2/t4-,5+,6+,7+,8+/m1/s1.
What are the key properties of (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol?
(1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol has a molecular weight of 189.21 g/mol, XLogP of -2.43, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6S,7R)-1-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-3,6,7-triol is sourced from PubChem (CID 57329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).