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

C12H15N3O4S — CID 11266468

IUPAC(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H15N3O4S/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyVDPWHERVMHFLNT-ZIQFBCGOSA-N
MW297.34 g/mol
LogP0.90
Rot. Bonds4

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

(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol (PubChem CID 11266468) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
PubChem CID11266468
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C12H15N3O4S/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9-,10+,11-,12+/m1/s1
InChIKeyVDPWHERVMHFLNT-ZIQFBCGOSA-N
XLogP0.90
TPSA118.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(azidomethyl)-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258409
(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,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-[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
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol (CID 11266468) is (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
The InChIKey is VDPWHERVMHFLNT-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-15-14-9-11(18)10(17)8(6-16)19-12(9)20-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2/t8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol has a molecular weight of 297.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol is sourced from PubChem (CID 11266468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).