(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol

C7H13N3O3 — CID 139575508

IUPAC(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol
SMILESC[C@@H]1C[C@@H](O)[C@H](O)[C@H](CN=[N+]=[N-])O1
InChIInChI=1S/C7H13N3O3/c1-4-2-5(11)7(12)6(13-4)3-9-10-8/h4-7,11-12H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyHHBYXCSZFHNPQQ-JWXFUTCRSA-N
MW187.20 g/mol
LogP0.20
Rot. Bonds2

About (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol

(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol (PubChem CID 139575508) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol
PubChem CID139575508
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol
SMILESC[C@@H]1C[C@@H](O)[C@H](O)[C@H](CN=[N+]=[N-])O1
InChIInChI=1S/C7H13N3O3/c1-4-2-5(11)7(12)6(13-4)3-9-10-8/h4-7,11-12H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1
InChIKeyHHBYXCSZFHNPQQ-JWXFUTCRSA-N
XLogP0.20
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol?
The IUPAC name of (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol (CID 139575508) is (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol is C[C@@H]1C[C@@H](O)[C@H](O)[C@H](CN=[N+]=[N-])O1.
What is the InChIKey of (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol?
The InChIKey is HHBYXCSZFHNPQQ-JWXFUTCRSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-4-2-5(11)7(12)6(13-4)3-9-10-8/h4-7,11-12H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol?
(2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol has a molecular weight of 187.20 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-2-(azidomethyl)-6-methyloxane-3,4-diol is sourced from PubChem (CID 139575508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).