(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol

C27H42Cl2N6O14 — CID 162495930

About (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol (PubChem CID 162495930) has the molecular formula C27H42Cl2N6O14 and a molecular weight of 745.57 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol
• PubChem CID: 162495930
• Molecular Formula: C27H42Cl2N6O14
• Molecular Weight: 745.57 g/mol
• Exact Mass: 744.21
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol
• SMILES: CCCOCn1cc(C[C@H]2O[C@@H](OCc3cn(C[C@H]4O[C@@](CCl)(O[C@H]5O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)nn3)[C@@H](O)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C27H42Cl2N6O14/c1-2-3-44-11-35-5-12(30-33-35)4-14-18(37)21(40)23(42)25(46-14)45-9-13-6-34(32-31-13)7-15-19(38)24(43)27(10-28,48-15)49-26-22(41)20(39)17(29)16(8-36)47-26/h5-6,14-26,36-43H,2-4,7-11H2,1H3/t14-,15-,16-,17+,18+,19+,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1
• InChIKey: QBSVTXFIFFONFC-IYGOHTFASA-N
• XLogP: -4.06
• TPSA: 278.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.57
LogP ≤ 5	-4.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol (CID 162495930) is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol is CCCOCn1cc(C[C@H]2O[C@@H](OCc3cn(C[C@H]4O[C@@](CCl)(O[C@H]5O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)nn3)[C@@H](O)[C@@H](O)[C@H]2O)nn1.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol?

The InChIKey is QBSVTXFIFFONFC-IYGOHTFASA-N. The full InChI is InChI=1S/C27H42Cl2N6O14/c1-2-3-44-11-35-5-12(30-33-35)4-14-18(37)21(40)23(42)25(46-14)45-9-13-6-34(32-31-13)7-15-19(38)24(43)27(10-28,48-15)49-26-22(41)20(39)17(29)16(8-36)47-26/h5-6,14-26,36-43H,2-4,7-11H2,1H3/t14-,15-,16-,17+,18+,19+,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol has a molecular weight of 745.57 g/mol, XLogP of -4.06, 15 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3R,4S,5R)-5-[(2R,3R,4R,5R,6R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]-6-[[1-(propoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 162495930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).