[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate

C17H19N3O6S — CID 130471424

IUPAC[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C=O
InChIInChI=1S/C17H19N3O6S/c1-10(22)24-9-14-13(8-21)15(19-20-18)16(25-11(2)23)17(26-14)27-12-6-4-3-5-7-12/h3-8,13-17H,9H2,1-2H3/t13-,14?,15?,16-,17-/m0/s1
InChIKeyFNSFVRMZRNIQBW-VMAZRHSESA-N
MW393.42 g/mol
LogP2.49
Rot. Bonds7

About [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate

[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 130471424) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID130471424
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C=O
InChIInChI=1S/C17H19N3O6S/c1-10(22)24-9-14-13(8-21)15(19-20-18)16(25-11(2)23)17(26-14)27-12-6-4-3-5-7-12/h3-8,13-17H,9H2,1-2H3/t13-,14?,15?,16-,17-/m0/s1
InChIKeyFNSFVRMZRNIQBW-VMAZRHSESA-N
XLogP2.49
TPSA127.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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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Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122443372
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
CID 122468180
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 130471424) is [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C=O.
What is the InChIKey of [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is FNSFVRMZRNIQBW-VMAZRHSESA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-10(22)24-9-14-13(8-21)15(19-20-18)16(25-11(2)23)17(26-14)27-12-6-4-3-5-7-12/h3-8,13-17H,9H2,1-2H3/t13-,14?,15?,16-,17-/m0/s1.
What are the key properties of [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 393.42 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 130471424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).