1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone

C21H22N6O4S — CID 123264296

IUPAC1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@]1(O)Cc1ccccc1
InChIInChI=1S/C21H22N6O4S/c1-14(28)21(30)17(13-24-26-22)31-19(32-16-10-6-3-7-11-16)18(25-27-23)20(21,29)12-15-8-4-2-5-9-15/h2-11,17-19,29-30H,12-13H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyAXZHVQJSGAWGAE-YMQHIKHWSA-N
MW454.51 g/mol
LogP3.79
Rot. Bonds8

About 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone

1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone (PubChem CID 123264296) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone
PubChem CID123264296
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@]1(O)Cc1ccccc1
InChIInChI=1S/C21H22N6O4S/c1-14(28)21(30)17(13-24-26-22)31-19(32-16-10-6-3-7-11-16)18(25-27-23)20(21,29)12-15-8-4-2-5-9-15/h2-11,17-19,29-30H,12-13H2,1H3/t17-,18-,19+,20-,21-/m1/s1
InChIKeyAXZHVQJSGAWGAE-YMQHIKHWSA-N
XLogP3.79
TPSA164.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.79
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'}

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Related Compounds

[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 90459790
benzyl N-[2-[(2S,3R,4R,5R,6R)-4,5-diacetyl-3-azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]carbamate
CID 90968853
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
S-[[(2S,3S,4aS,5S,7S,8R,8aR)-8-azido-2,3-dimethoxy-2,3-dimethyl-7-phenylsulfanyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-5-yl]methyl] ethanethioate
CID 53304578
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 101423298
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone (CID 123264296) is 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone is CC(=O)[C@@]1(O)[C@@H](CN=[N+]=[N-])O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@]1(O)Cc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone?
The InChIKey is AXZHVQJSGAWGAE-YMQHIKHWSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-14(28)21(30)17(13-24-26-22)31-19(32-16-10-6-3-7-11-16)18(25-27-23)20(21,29)12-15-8-4-2-5-9-15/h2-11,17-19,29-30H,12-13H2,1H3/t17-,18-,19+,20-,21-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone?
1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone has a molecular weight of 454.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6S)-5-azido-2-(azidomethyl)-4-benzyl-3,4-dihydroxy-6-phenylsulfanyloxan-3-yl]ethanone is sourced from PubChem (CID 123264296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).