(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol

C9H19NO6 — CID 90959506

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol
SMILESCCCNOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H19NO6/c1-2-3-10-16-9-8(14)7(13)6(12)5(4-11)15-9/h5-14H,2-4H2,1H3/t5-,6-,7+,8-,9?/m1/s1
InChIKeyCFCLYABBVBUGGA-LOFWALOHSA-N
MW237.25 g/mol
LogP-2.28
Rot. Bonds5

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol (PubChem CID 90959506) has the molecular formula C9H19NO6 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol
PubChem CID90959506
Molecular FormulaC9H19NO6
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol
SMILESCCCNOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H19NO6/c1-2-3-10-16-9-8(14)7(13)6(12)5(4-11)15-9/h5-14H,2-4H2,1H3/t5-,6-,7+,8-,9?/m1/s1
InChIKeyCFCLYABBVBUGGA-LOFWALOHSA-N
XLogP-2.28
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol (CID 90959506) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol is CCCNOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol?
The InChIKey is CFCLYABBVBUGGA-LOFWALOHSA-N. The full InChI is InChI=1S/C9H19NO6/c1-2-3-10-16-9-8(14)7(13)6(12)5(4-11)15-9/h5-14H,2-4H2,1H3/t5-,6-,7+,8-,9?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol has a molecular weight of 237.25 g/mol, XLogP of -2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(propylaminooxy)oxane-3,4,5-triol is sourced from PubChem (CID 90959506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).