(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol

C13H16N6O5 — CID 118040296

IUPAC(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C13H16N6O5/c1-22-7-2-4-8(5-3-7)23-13-11(17-19-15)12(21)10(16-18-14)9(6-20)24-13/h2-5,9-13,20-21H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1
InChIKeyRDBROSXCAGXRIQ-NAWOPXAZSA-N
MW336.31 g/mol
LogP1.51
Rot. Bonds6

About (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol

(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol (PubChem CID 118040296) has the molecular formula C13H16N6O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol
PubChem CID118040296
Molecular FormulaC13H16N6O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol
SMILESCOc1ccc(O[C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C13H16N6O5/c1-22-7-2-4-8(5-3-7)23-13-11(17-19-15)12(21)10(16-18-14)9(6-20)24-13/h2-5,9-13,20-21H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1
InChIKeyRDBROSXCAGXRIQ-NAWOPXAZSA-N
XLogP1.51
TPSA165.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
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'}

Analyze (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2S,3R,4S,5R,6S)-5-azido-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 165349660
(2R,3S,4R)-4-azido-2-(hydroxymethyl)-5-methoxyoxolan-3-ol
CID 130936452
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-methoxy-6-(4-methoxyphenoxy)oxane-3,5-diol
CID 146660886
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4-diol
CID 100933502
(2R,3S,4S,5S,6S)-3,5-diazido-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]oxane-2,4-diol
CID 153286459
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
(3R,4S,5S,6R)-2-(4-azidophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46905129
(2R,3S,4S,5R)-4-azido-5,6-dimethoxy-2-[(4-methoxyphenyl)methoxymethyl]oxan-3-ol
CID 56632277
(3aS,6S)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 121233814
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol?
The IUPAC name of (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol (CID 118040296) is (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol?
The canonical SMILES for (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol is COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol?
The InChIKey is RDBROSXCAGXRIQ-NAWOPXAZSA-N. The full InChI is InChI=1S/C13H16N6O5/c1-22-7-2-4-8(5-3-7)23-13-11(17-19-15)12(21)10(16-18-14)9(6-20)24-13/h2-5,9-13,20-21H,6H2,1H3/t9-,10-,11+,12+,13-/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol?
(2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol has a molecular weight of 336.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-3,5-diazido-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-ol is sourced from PubChem (CID 118040296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).