(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol

C20H23N3O4S2 — CID 11774852

IUPAC(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
SMILESCO[C@@H]1CO[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H23N3O4S2/c1-26-15-12-27-19(17(24)16(15)22-23-21)18(25)20(28-13-8-4-2-5-9-13)29-14-10-6-3-7-11-14/h2-11,15-20,24-25H,12H2,1H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyQAJSBOFNAQROHK-FVVUREQNSA-N
MW433.56 g/mol
LogP3.71
Rot. Bonds8

About (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol

(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol (PubChem CID 11774852) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
PubChem CID11774852
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol
SMILESCO[C@@H]1CO[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@H](O)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C20H23N3O4S2/c1-26-15-12-27-19(17(24)16(15)22-23-21)18(25)20(28-13-8-4-2-5-9-13)29-14-10-6-3-7-11-14/h2-11,15-20,24-25H,12H2,1H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyQAJSBOFNAQROHK-FVVUREQNSA-N
XLogP3.71
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.71
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R)-2-[azido(hydroxy)methyl]-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 137527336
(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-5-fluoro-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]oxan-3-ol
CID 11750540
(4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 134814349
(2R,3R,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 11266468
(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dimethoxy-6-phenylsulfanyloxan-3-ol
CID 11645536
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
Actinium;5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 20677828
phenyl 2-azido-2,6-dideoxy-1-thio-L-galactopyranoside
CID 21970483
5-Azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 23115755
(2R,3R,4R,5R,6R)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 56634870
(2R,3S,4R,5R,6S)-4-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 57020509

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol (CID 11774852) is (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol is CO[C@@H]1CO[C@@H]([C@@H](O)C(Sc2ccccc2)Sc2ccccc2)[C@H](O)[C@@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol?
The InChIKey is QAJSBOFNAQROHK-FVVUREQNSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-26-15-12-27-19(17(24)16(15)22-23-21)18(25)20(28-13-8-4-2-5-9-13)29-14-10-6-3-7-11-14/h2-11,15-20,24-25H,12H2,1H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol?
(2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol has a molecular weight of 433.56 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-4-azido-2-[(1R)-1-hydroxy-2,2-bis(phenylsulfanyl)ethyl]-5-methoxyoxan-3-ol is sourced from PubChem (CID 11774852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).