(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol

C12H15N3O3S — CID 57112431

IUPAC(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O3S/c1-7-10(16)11(17)9(14-15-13)12(18-7)19-8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+/m1/s1
InChIKeyATMPLZCDXDTZPN-RUXWNWLUSA-N
MW281.34 g/mol
LogP1.92
Rot. Bonds3

About (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol

(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol (PubChem CID 57112431) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol
PubChem CID57112431
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O3S/c1-7-10(16)11(17)9(14-15-13)12(18-7)19-8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+/m1/s1
InChIKeyATMPLZCDXDTZPN-RUXWNWLUSA-N
XLogP1.92
TPSA98.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 46885358
(2R,5S)-2-azido-6-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]oxane-3,4,5-triol
CID 138966129
(2S,3S,4S,6S)-4-Azido-2-methyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 23250384
(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137531440
(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138516921
(2R,3R,4R,6R)-4-[1-fluoroethyl-(methyldiazenyl)amino]-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 138577361
[(2R,3R,4R,5R,6S)-5-azido-3-butoxy-4-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
CID 164843969
2-(Azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 166506882
(3R,4S,5R,6S)-2-(azidomethyl)-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 169956292
(2R,3R,3aS,6S,7R,7aR)-7-azido-6-methoxy-2-phenylsulfanyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-ol
CID 11404513
(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
CID 11774852

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol (CID 57112431) is (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol is C[C@H]1O[C@@H](Sc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol?
The InChIKey is ATMPLZCDXDTZPN-RUXWNWLUSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-10(16)11(17)9(14-15-13)12(18-7)19-8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol?
(2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol has a molecular weight of 281.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-5-azido-2-methyl-6-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 57112431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).