[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

C15H19N3O5S — CID 51031882

IUPAC[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O5S/c1-8-3-5-10(6-4-8)24-15-12(17-18-16)14(21)13(20)11(23-15)7-22-9(2)19/h3-6,11-15,20-21H,7H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyDMFIKMAVPLVRIA-KJWHEZOQSA-N
MW353.40 g/mol
LogP1.78
Rot. Bonds5

About [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (PubChem CID 51031882) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
PubChem CID51031882
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O5S/c1-8-3-5-10(6-4-8)24-15-12(17-18-16)14(21)13(20)11(23-15)7-22-9(2)19/h3-6,11-15,20-21H,7H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyDMFIKMAVPLVRIA-KJWHEZOQSA-N
XLogP1.78
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.78
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 [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 102266235
[(3R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 163587991
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate (CID 51031882) is [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccc(C)cc2)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
The InChIKey is DMFIKMAVPLVRIA-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-8-3-5-10(6-4-8)24-15-12(17-18-16)14(21)13(20)11(23-15)7-22-9(2)19/h3-6,11-15,20-21H,7H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 353.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 51031882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).