[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate

C27H24N6O5S — CID 11398659

IUPAC[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N6O5S/c1-17-12-14-20(15-13-17)39-27-24(38-26(35)19-10-6-3-7-11-19)23(37-25(34)18-8-4-2-5-9-18)22(31-33-29)21(36-27)16-30-32-28/h2-15,21-24,27H,16H2,1H3/t21-,22-,23+,24+,27+/m1/s1
InChIKeyJHBVCUQEYWGKBN-TXDQRGGKSA-N
MW544.59 g/mol
LogP6.25
Rot. Bonds9

About [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate

[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate (PubChem CID 11398659) has the molecular formula C27H24N6O5S and a molecular weight of 544.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
PubChem CID11398659
Molecular FormulaC27H24N6O5S
Molecular Weight544.59 g/mol
Exact Mass544.15
IUPAC Name[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
SMILESCc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24N6O5S/c1-17-12-14-20(15-13-17)39-27-24(38-26(35)19-10-6-3-7-11-19)23(37-25(34)18-8-4-2-5-9-18)22(31-33-29)21(36-27)16-30-32-28/h2-15,21-24,27H,16H2,1H3/t21-,22-,23+,24+,27+/m1/s1
InChIKeyJHBVCUQEYWGKBN-TXDQRGGKSA-N
XLogP6.25
TPSA159.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.25
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(2R,3R,4R,5S)-2-(azidomethyl)-4-methoxy-5-(4-methylphenyl)sulfanyloxyoxolan-3-yl] benzoate
CID 102030801
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122468221
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3S,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-2-methyloxan-3-yl] benzoate
CID 10102063
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
CID 91299040

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate (CID 11398659) is [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate is Cc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate?
The InChIKey is JHBVCUQEYWGKBN-TXDQRGGKSA-N. The full InChI is InChI=1S/C27H24N6O5S/c1-17-12-14-20(15-13-17)39-27-24(38-26(35)19-10-6-3-7-11-19)23(37-25(34)18-8-4-2-5-9-18)22(31-33-29)21(36-27)16-30-32-28/h2-15,21-24,27H,16H2,1H3/t21-,22-,23+,24+,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate?
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate has a molecular weight of 544.59 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 11398659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).