(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol

C26H27N3O4S — CID 91098001

About (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol

(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol (PubChem CID 91098001) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
• PubChem CID: 91098001
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
• SMILES: [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C26H27N3O4S/c27-29-28-23-24(30)25(32-17-20-12-6-2-7-13-20)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2/t22-,23-,24-,25-,26+/m1/s1
• InChIKey: ADGYQDAMRHNOKP-SDVOOXDOSA-N
• XLogP: 5.35
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol?

The IUPAC name of (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol (CID 91098001) is (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol.

What is the SMILES notation for (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol?

The canonical SMILES for (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1.

What is the InChIKey of (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol?

The InChIKey is ADGYQDAMRHNOKP-SDVOOXDOSA-N. The full InChI is InChI=1S/C26H27N3O4S/c27-29-28-23-24(30)25(32-17-20-12-6-2-7-13-20)22(18-31-16-19-10-4-1-5-11-19)33-26(23)34-21-14-8-3-9-15-21/h1-15,22-26,30H,16-18H2/t22-,23-,24-,25-,26+/m1/s1.

What are the key properties of (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol?

(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol has a molecular weight of 477.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol is sourced from PubChem (CID 91098001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).