(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol

C7H13N3O4 — CID 173482510

IUPAC(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)C(O)C1O
InChIInChI=1S/C7H13N3O4/c1-3-5(11)7(13)6(12)4(14-3)2-9-10-8/h3-7,11-13H,2H2,1H3/t3-,4?,5?,6+,7?/m0/s1
InChIKeyBEXZLNCMQRQBLP-UXEHOLJYSA-N
MW203.20 g/mol
LogP-0.83
Rot. Bonds2

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

(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol (PubChem CID 173482510) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
PubChem CID173482510
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)C(O)C1O
InChIInChI=1S/C7H13N3O4/c1-3-5(11)7(13)6(12)4(14-3)2-9-10-8/h3-7,11-13H,2H2,1H3/t3-,4?,5?,6+,7?/m0/s1
InChIKeyBEXZLNCMQRQBLP-UXEHOLJYSA-N
XLogP-0.83
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.83
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)-2-(azidomethyl)-5-methyloxolane-3,4-diol
CID 164952403
(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
(2S,3S,4S,5R,6S)-2-(azidomethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008658
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
(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
actinium;(6R)-4-azido-2-bromo-6-(hydroxymethyl)oxane-3,5-diol;(2R)-2-(azidomethyl)-6-bromooxane-3,4,5-triol;2-bromo-6-methyloxane-3,4,5-triol
CID 160707784
(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
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol?
The IUPAC name of (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol (CID 173482510) is (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol is C[C@@H]1OC(CN=[N+]=[N-])[C@@H](O)C(O)C1O.
What is the InChIKey of (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol?
The InChIKey is BEXZLNCMQRQBLP-UXEHOLJYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-3-5(11)7(13)6(12)4(14-3)2-9-10-8/h3-7,11-13H,2H2,1H3/t3-,4?,5?,6+,7?/m0/s1.
What are the key properties of (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol?
(3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol has a molecular weight of 203.20 g/mol, XLogP of -0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-2-(azidomethyl)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 173482510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).