(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one

C6H9N3O5 — CID 130837615

IUPAC(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one
SMILES[N-]=[N+]=NC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H9N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-5,10-12H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyCNIBMDJYYWDSJO-SQOUGZDYSA-N
MW203.15 g/mol
LogP-1.70
Rot. Bonds2

About (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one

(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one (PubChem CID 130837615) has the molecular formula C6H9N3O5 and a molecular weight of 203.15 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one
PubChem CID130837615
Molecular FormulaC6H9N3O5
Molecular Weight203.15 g/mol
Exact Mass203.05
IUPAC Name(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one
SMILES[N-]=[N+]=NC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H9N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-5,10-12H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyCNIBMDJYYWDSJO-SQOUGZDYSA-N
XLogP-1.70
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one?
The IUPAC name of (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one (CID 130837615) is (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one?
The canonical SMILES for (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one is [N-]=[N+]=NC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one?
The InChIKey is CNIBMDJYYWDSJO-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H9N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-5,10-12H,1H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one?
(3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one has a molecular weight of 203.15 g/mol, XLogP of -1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-one is sourced from PubChem (CID 130837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).