(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane

C20H21FN6O2S — CID 142537584

IUPAC(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
SMILESCc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyALBIOENGSJEARH-WAPOTWQKSA-N
MW428.49 g/mol
LogP5.72
Rot. Bonds8

About (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane

(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane (PubChem CID 142537584) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
PubChem CID142537584
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
SMILESCc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyALBIOENGSJEARH-WAPOTWQKSA-N
XLogP5.72
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The IUPAC name of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane (CID 142537584) is (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane is Cc1ccc(S[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OCc3ccccc3)[C@H](F)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
The InChIKey is ALBIOENGSJEARH-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-13-7-9-15(10-8-13)30-20-18(25-27-23)17(21)19(16(29-20)11-24-26-22)28-12-14-5-3-2-4-6-14/h2-10,16-20H,11-12H2,1H3/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane?
(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane has a molecular weight of 428.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane is sourced from PubChem (CID 142537584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).