(3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

C23H36N12O14 — CID 91080595

About (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol

(3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 91080595) has the molecular formula C23H36N12O14 and a molecular weight of 704.61 g/mol. Its IUPAC name is (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 91080595
• Molecular Formula: C23H36N12O14
• Molecular Weight: 704.61 g/mol
• Exact Mass: 704.25
• IUPAC Name: (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
• SMILES: [N-]=[N+]=NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N=[N+]=[N-])O[C@@H]2CO)CC(O)[C@@H]1O
• InChI: InChI=1S/C23H36N12O14/c24-32-28-3-9-15(40)8(38)2-12(44-9)47-20-11(5-37)46-23(18(20)43)49-21-14(39)6(29-33-25)1-7(30-34-26)19(21)48-22-13(31-35-27)17(42)16(41)10(4-36)45-22/h6-23,36-43H,1-5H2/t6-,7?,8?,9+,10?,11-,12-,13?,14?,15+,16-,17-,18?,19-,20+,21-,22-,23+/m1/s1
• InChIKey: SKDAKFSHPCBDEO-ZBAKWXOKSA-N
• XLogP: -2.39
• TPSA: 412.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol (CID 91080595) is (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is [N-]=[N+]=NC[C@@H]1O[C@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3N=[N+]=[N-])O[C@@H]2CO)CC(O)[C@@H]1O.

What is the InChIKey of (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is SKDAKFSHPCBDEO-ZBAKWXOKSA-N. The full InChI is InChI=1S/C23H36N12O14/c24-32-28-3-9-15(40)8(38)2-12(44-9)47-20-11(5-37)46-23(18(20)43)49-21-14(39)6(29-33-25)1-7(30-34-26)19(21)48-22-13(31-35-27)17(42)16(41)10(4-36)45-22/h6-23,36-43H,1-5H2/t6-,7?,8?,9+,10?,11-,12-,13?,14?,15+,16-,17-,18?,19-,20+,21-,22-,23+/m1/s1.

What are the key properties of (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol?

(3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 704.61 g/mol, XLogP of -2.39, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-5-azido-6-[(1R,2R,4R)-4,6-diazido-2-[(2S,4R,5R)-4-[(2R,5S,6S)-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 91080595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).