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

C19H18N6O3S — CID 132851112

IUPAC[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H18N6O3S/c1-12-17(28-18(26)13-8-4-2-5-9-13)15(22-24-20)16(23-25-21)19(27-12)29-14-10-6-3-7-11-14/h2-12,15-17,19H,1H3/t12-,15+,16-,17+,19+/m0/s1
InChIKeyKPSMEQPCQRJAOG-LPNZSRGHSA-N
MW410.46 g/mol
LogP5.11
Rot. Bonds6

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

[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (PubChem CID 132851112) has the molecular formula C19H18N6O3S and a molecular weight of 410.46 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
PubChem CID132851112
Molecular FormulaC19H18N6O3S
Molecular Weight410.46 g/mol
Exact Mass410.12
IUPAC Name[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
SMILESC[C@@H]1O[C@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H18N6O3S/c1-12-17(28-18(26)13-8-4-2-5-9-13)15(22-24-20)16(23-25-21)19(27-12)29-14-10-6-3-7-11-14/h2-12,15-17,19H,1H3/t12-,15+,16-,17+,19+/m0/s1
InChIKeyKPSMEQPCQRJAOG-LPNZSRGHSA-N
XLogP5.11
TPSA133.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
(4-methoxy-2,5-dimethyl-6-phenylsulfanyloxan-3-yl) benzoate
CID 58784418
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 132516925
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
CID 134971157
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 102010345

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate (CID 132851112) is [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is C[C@@H]1O[C@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
The InChIKey is KPSMEQPCQRJAOG-LPNZSRGHSA-N. The full InChI is InChI=1S/C19H18N6O3S/c1-12-17(28-18(26)13-8-4-2-5-9-13)15(22-24-20)16(23-25-21)19(27-12)29-14-10-6-3-7-11-14/h2-12,15-17,19H,1H3/t12-,15+,16-,17+,19+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate?
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate has a molecular weight of 410.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 132851112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).