(3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane

C34H38FN9O6 — CID 146034668

About (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane

(3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane (PubChem CID 146034668) has the molecular formula C34H38FN9O6 and a molecular weight of 687.73 g/mol. Its IUPAC name is (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
• PubChem CID: 146034668
• Molecular Formula: C34H38FN9O6
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.29
• IUPAC Name: (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
• SMILES: C[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OC2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](N=[N+]=[N-])[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1F
• InChI: InChI=1S/C34H38FN9O6/c1-22-28(35)33(47-20-25-15-9-4-10-16-25)32(26(48-22)17-39-42-36)50-34-30(41-44-38)29(40-43-37)31(46-19-24-13-7-3-8-14-24)27(49-34)21-45-18-23-11-5-2-6-12-23/h2-16,22,26-34H,17-21H2,1H3/t22-,26+,27+,28-,29+,30+,31-,32+,33+,34?/m0/s1
• InChIKey: GOHOXFINFMGMCG-NXZSEFSPSA-N
• XLogP: 7.28
• TPSA: 201.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane (CID 146034668) is (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane is C[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](OC2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](N=[N+]=[N-])[C@H]2N=[N+]=[N-])[C@H](OCc2ccccc2)[C@H]1F.

What is the InChIKey of (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane?

The InChIKey is GOHOXFINFMGMCG-NXZSEFSPSA-N. The full InChI is InChI=1S/C34H38FN9O6/c1-22-28(35)33(47-20-25-15-9-4-10-16-25)32(26(48-22)17-39-42-36)50-34-30(41-44-38)29(40-43-37)31(46-19-24-13-7-3-8-14-24)27(49-34)21-45-18-23-11-5-2-6-12-23/h2-16,22,26-34H,17-21H2,1H3/t22-,26+,27+,28-,29+,30+,31-,32+,33+,34?/m0/s1.

What are the key properties of (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane?

(3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane has a molecular weight of 687.73 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 146034668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).