(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol

C9H17N3O5 — CID 58479315

IUPAC(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
SMILESCC(C)O[C@@H]1OC(CN=[N+]=[N-])[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H17N3O5/c1-4(2)16-9-8(15)7(14)6(13)5(17-9)3-11-12-10/h4-9,13-15H,3H2,1-2H3/t5?,6-,7+,8?,9+/m0/s1
InChIKeyIGIKHGFRCFOESA-MBBVIESWSA-N
MW247.25 g/mol
LogP-0.47
Rot. Bonds4

About (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol

(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol (PubChem CID 58479315) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
PubChem CID58479315
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol
SMILESCC(C)O[C@@H]1OC(CN=[N+]=[N-])[C@H](O)[C@@H](O)C1O
InChIInChI=1S/C9H17N3O5/c1-4(2)16-9-8(15)7(14)6(13)5(17-9)3-11-12-10/h4-9,13-15H,3H2,1-2H3/t5?,6-,7+,8?,9+/m0/s1
InChIKeyIGIKHGFRCFOESA-MBBVIESWSA-N
XLogP-0.47
TPSA127.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.47
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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Related Compounds

(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,3R,4R,5S)-2-(azidomethyl)-5-methoxyoxolane-3,4-diol
CID 130763721
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
dimethyl 3-[(2R,3R,4S,5S,6R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxypentanedioate
CID 10522707
[(2R,4R,5R)-6-(azidomethyl)-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
CID 172641785
(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
2-(azidomethyl)-6-ethyloxane-3,4,5-triol
CID 71122120

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The IUPAC name of (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol (CID 58479315) is (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The canonical SMILES for (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol is CC(C)O[C@@H]1OC(CN=[N+]=[N-])[C@H](O)[C@@H](O)C1O.
What is the InChIKey of (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The InChIKey is IGIKHGFRCFOESA-MBBVIESWSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-4(2)16-9-8(15)7(14)6(13)5(17-9)3-11-12-10/h4-9,13-15H,3H2,1-2H3/t5?,6-,7+,8?,9+/m0/s1.
What are the key properties of (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
(3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol has a molecular weight of 247.25 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-2-(azidomethyl)-6-propan-2-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 58479315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).