[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

C60H84F2N30O30 — CID 167694237

About [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol

[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (PubChem CID 167694237) has the molecular formula C60H84F2N30O30 and a molecular weight of 1743.51 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• PubChem CID: 167694237
• Molecular Formula: C60H84F2N30O30
• Molecular Weight: 1743.51 g/mol
• Exact Mass: 1742.59
• IUPAC Name: [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](F)[C@H]2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.C[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])C(O)[C@@H](F)[C@H]3N=[N+]=[N-])O[C@@H]2CO)O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H48FN15O18.C24H36FN15O12/c1-12-26(60-14(3)54)30(63-17(6)57)22(10-44-49-39)65-34(12)69-31-23(11-59-13(2)53)67-36(33(31)64-18(7)58)70-32-27(61-15(4)55)19(45-50-40)8-20(46-51-41)28(32)68-35-25(47-52-42)24(37)29(62-16(5)56)21(66-35)9-43-48-38;1-6-14(42)17(45)10(4-32-37-27)47-22(6)51-20-11(5-41)49-24(18(20)46)52-21-15(43)7(33-38-28)2-8(34-39-29)19(21)50-23-13(35-40-30)12(25)16(44)9(48-23)3-31-36-26/h12,19-36H,8-11H2,1-7H3;6-24,41-46H,2-5H2,1H3/t12-,19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+;6-,7-,8?,9-,10+,11-,12+,13-,14-,15+,16?,17-,18-,19-,20-,21-,22-,23-,24+/m11/s1
• InChIKey: XKFVRTVYUCMNAA-PZODRRJXSA-N
• XLogP: 3.72
• TPSA: 877.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol (CID 167694237) is [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol.

What is the SMILES notation for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The canonical SMILES for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]2O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@@H](F)[C@H]2N=[N+]=[N-])[C@H](OC(C)=O)[C@@H]1O[C@H]1O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.C[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3O[C@H](CN=[N+]=[N-])C(O)[C@@H](F)[C@H]3N=[N+]=[N-])O[C@@H]2CO)O[C@@H](CN=[N+]=[N-])[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

The InChIKey is XKFVRTVYUCMNAA-PZODRRJXSA-N. The full InChI is InChI=1S/C36H48FN15O18.C24H36FN15O12/c1-12-26(60-14(3)54)30(63-17(6)57)22(10-44-49-39)65-34(12)69-31-23(11-59-13(2)53)67-36(33(31)64-18(7)58)70-32-27(61-15(4)55)19(45-50-40)8-20(46-51-41)28(32)68-35-25(47-52-42)24(37)29(62-16(5)56)21(66-35)9-43-48-38;1-6-14(42)17(45)10(4-32-37-27)47-22(6)51-20-11(5-41)49-24(18(20)46)52-21-15(43)7(33-38-28)2-8(34-39-29)19(21)50-23-13(35-40-30)12(25)16(44)9(48-23)3-31-36-26/h12,19-36H,8-11H2,1-7H3;6-24,41-46H,2-5H2,1H3/t12-,19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+;6-,7-,8?,9-,10+,11-,12+,13-,14-,15+,16?,17-,18-,19-,20-,21-,22-,23-,24+/m11/s1.

What are the key properties of [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol?

[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol has a molecular weight of 1743.51 g/mol, XLogP of 3.72, 34 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-6-[(2R,3S,4S,5R,6R)-5-acetyloxy-3-azido-6-(azidomethyl)-4-fluorooxan-2-yl]oxy-3,5-diazidocyclohexyl]oxy-3-[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-6-(azidomethyl)-3-methyloxan-2-yl]oxyoxolan-2-yl]methyl acetate;(2S,3S,4R,5R,6R)-2-(azidomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6R)-3-azido-6-(azidomethyl)-4-fluoro-5-hydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-methyloxane-3,4-diol is sourced from PubChem (CID 167694237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).