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

C21H21N3O6S — CID 12010376

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-13(25)29-19-17(23-24-22)18(26)16(12-28-20(27)14-8-4-2-5-9-14)30-21(19)31-15-10-6-3-7-11-15/h2-11,16-19,21,26H,12H2,1H3/t16-,17+,18-,19-,21+/m1/s1
InChIKeyOURYPQIPSVFGCM-HZVKZAKPSA-N
MW443.48 g/mol
LogP3.33
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 12010376) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID12010376
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1Sc1ccccc1
InChIInChI=1S/C21H21N3O6S/c1-13(25)29-19-17(23-24-22)18(26)16(12-28-20(27)14-8-4-2-5-9-14)30-21(19)31-15-10-6-3-7-11-15/h2-11,16-19,21,26H,12H2,1H3/t16-,17+,18-,19-,21+/m1/s1
InChIKeyOURYPQIPSVFGCM-HZVKZAKPSA-N
XLogP3.33
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
CID 54476303
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 132516925
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 11664564
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 12010376) is [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is OURYPQIPSVFGCM-HZVKZAKPSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-13(25)29-19-17(23-24-22)18(26)16(12-28-20(27)14-8-4-2-5-9-14)30-21(19)31-15-10-6-3-7-11-15/h2-11,16-19,21,26H,12H2,1H3/t16-,17+,18-,19-,21+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 443.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 12010376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).