2-(azidomethyl)-6-ethyloxane-3,4,5-triol

C8H15N3O4 — CID 71122120

IUPAC2-(azidomethyl)-6-ethyloxane-3,4,5-triol
SMILESCCC1OC(CN=[N+]=[N-])C(O)C(O)C1O
InChIInChI=1S/C8H15N3O4/c1-2-4-6(12)8(14)7(13)5(15-4)3-10-11-9/h4-8,12-14H,2-3H2,1H3
InChIKeyXNBKXXIABRZRAT-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.44
Rot. Bonds3

About 2-(azidomethyl)-6-ethyloxane-3,4,5-triol

2-(azidomethyl)-6-ethyloxane-3,4,5-triol (PubChem CID 71122120) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(azidomethyl)-6-ethyloxane-3,4,5-triol.

Molecular Properties

Compound Name2-(azidomethyl)-6-ethyloxane-3,4,5-triol
PubChem CID71122120
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-(azidomethyl)-6-ethyloxane-3,4,5-triol
SMILESCCC1OC(CN=[N+]=[N-])C(O)C(O)C1O
InChIInChI=1S/C8H15N3O4/c1-2-4-6(12)8(14)7(13)5(15-4)3-10-11-9/h4-8,12-14H,2-3H2,1H3
InChIKeyXNBKXXIABRZRAT-UHFFFAOYSA-N
XLogP-0.44
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658
(2S,4S,5R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 71165152
(3S,5S)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 130471812
(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
CID 173482510
actinium;(3R,4S,5S,6R)-6-(azidomethyl)oxane-2,3,4,5-tetrol
CID 59078250
(2R,4R)-5-(azidomethyl)oxolane-2,3,4-triol
CID 153454209
(2S,3S,4S)-2-(azidomethyl)-5-methyloxolane-3,4-diol
CID 164952403
(2R,3S,4R,5R,6S)-2-(azidomethyl)-6-tert-butyloxane-3,4,5-triol
CID 59078200
(2R,4S,5S,6R)-2-(azidomethyl)-6-methoxyoxane-3,4,5-triol
CID 91094660
(2R,3S,4S,5R,6R)-2-(azidomethyl)-6-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 15954113
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866
(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-6-ethyloxane-3,4,5-triol?
The IUPAC name of 2-(azidomethyl)-6-ethyloxane-3,4,5-triol (CID 71122120) is 2-(azidomethyl)-6-ethyloxane-3,4,5-triol.
What is the SMILES notation for 2-(azidomethyl)-6-ethyloxane-3,4,5-triol?
The canonical SMILES for 2-(azidomethyl)-6-ethyloxane-3,4,5-triol is CCC1OC(CN=[N+]=[N-])C(O)C(O)C1O.
What is the InChIKey of 2-(azidomethyl)-6-ethyloxane-3,4,5-triol?
The InChIKey is XNBKXXIABRZRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-2-4-6(12)8(14)7(13)5(15-4)3-10-11-9/h4-8,12-14H,2-3H2,1H3.
What are the key properties of 2-(azidomethyl)-6-ethyloxane-3,4,5-triol?
2-(azidomethyl)-6-ethyloxane-3,4,5-triol has a molecular weight of 217.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-6-ethyloxane-3,4,5-triol is sourced from PubChem (CID 71122120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).