[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate

C30H34N12O8 — CID 134822669

About [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate

[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate (PubChem CID 134822669) has the molecular formula C30H34N12O8 and a molecular weight of 691.68 g/mol. Its IUPAC name is [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
• PubChem CID: 134822669
• Molecular Formula: C30H34N12O8
• Molecular Weight: 691.68 g/mol
• Exact Mass: 691.27
• IUPAC Name: [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
• SMILES: [2H][C@]1(N=[N+]=[N-])[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C30H34N12O8/c1-17(43)47-25-21(36-40-32)13-22(37-41-33)26(29(25)48-18(2)44)50-30-24(38-42-34)28(46-16-20-11-7-4-8-12-20)27(23(49-30)14-35-39-31)45-15-19-9-5-3-6-10-19/h3-12,21-30H,13-16H2,1-2H3/t21-,22+,23-,24-,25+,26-,27-,28-,29-,30-/m1/s1/i24D
• InChIKey: WXXPZCMLRRABHG-SNEUIBHBSA-N
• XLogP: 5.88
• TPSA: 284.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate?

The IUPAC name of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate (CID 134822669) is [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate.

What is the SMILES notation for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate?

The canonical SMILES for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate is [2H][C@]1(N=[N+]=[N-])[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O[C@H](CN=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate?

The InChIKey is WXXPZCMLRRABHG-SNEUIBHBSA-N. The full InChI is InChI=1S/C30H34N12O8/c1-17(43)47-25-21(36-40-32)13-22(37-41-33)26(29(25)48-18(2)44)50-30-24(38-42-34)28(46-16-20-11-7-4-8-12-20)27(23(49-30)14-35-39-31)45-15-19-9-5-3-6-10-19/h3-12,21-30H,13-16H2,1-2H3/t21-,22+,23-,24-,25+,26-,27-,28-,29-,30-/m1/s1/i24D.

What are the key properties of [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate?

[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate has a molecular weight of 691.68 g/mol, XLogP of 5.88, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 134822669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).