(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C12H15N3O6 — CID 46905129

IUPAC(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9-,10+,11-,12?/m1/s1
InChIKeyXNEQKXXRWVEJND-OZRWLHRGSA-N
MW297.27 g/mol
LogP-0.19
Rot. Bonds4

About (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46905129) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46905129
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9-,10+,11-,12?/m1/s1
InChIKeyXNEQKXXRWVEJND-OZRWLHRGSA-N
XLogP-0.19
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,3R,4S,5R,6R)-2-(4-azido-3-tritiophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101062813
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
CID 126968673
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46905129) is (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is [N-]=[N+]=Nc1ccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XNEQKXXRWVEJND-OZRWLHRGSA-N. The full InChI is InChI=1S/C12H15N3O6/c13-15-14-6-1-3-7(4-2-6)20-12-11(19)10(18)9(17)8(5-16)21-12/h1-4,8-12,16-19H,5H2/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 297.27 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46905129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).