(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol

C35H53Cl2N9O19 — CID 162495929

About (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol (PubChem CID 162495929) has the molecular formula C35H53Cl2N9O19 and a molecular weight of 974.76 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol
• PubChem CID: 162495929
• Molecular Formula: C35H53Cl2N9O19
• Molecular Weight: 974.76 g/mol
• Exact Mass: 973.28
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol
• SMILES: CCOCc1cn(C[C@@H]2O[C@H](OCn3cc(C[C@H]4O[C@@H](OCc5cn(C[C@H]6O[C@@](CCl)(O[C@H]7O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6O)nn5)[C@@H](O)[C@@H](O)[C@H]4O)nn3)[C@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C35H53Cl2N9O19/c1-2-58-10-15-5-44(41-39-15)7-18-23(49)27(53)30(56)33(62-18)60-13-46-4-14(38-43-46)3-17-22(48)26(52)29(55)32(61-17)59-11-16-6-45(42-40-16)8-19-24(50)31(57)35(12-36,64-19)65-34-28(54)25(51)21(37)20(9-47)63-34/h4-6,17-34,47-57H,2-3,7-13H2,1H3/t17-,18+,19-,20-,21+,22+,23-,24-,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+/m1/s1
• InChIKey: FTXRGGSKIDAGBJ-IWPXENOASA-N
• XLogP: -6.83
• TPSA: 388.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.76
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol (CID 162495929) is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol is CCOCc1cn(C[C@@H]2O[C@H](OCn3cc(C[C@H]4O[C@@H](OCc5cn(C[C@H]6O[C@@](CCl)(O[C@H]7O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]6O)nn5)[C@@H](O)[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,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol?

The InChIKey is FTXRGGSKIDAGBJ-IWPXENOASA-N. The full InChI is InChI=1S/C35H53Cl2N9O19/c1-2-58-10-15-5-44(41-39-15)7-18-23(49)27(53)30(56)33(62-18)60-13-46-4-14(38-43-46)3-17-22(48)26(52)29(55)32(61-17)59-11-16-6-45(42-40-16)8-19-24(50)31(57)35(12-36,64-19)65-34-28(54)25(51)21(37)20(9-47)63-34/h4-6,17-34,47-57H,2-3,7-13H2,1H3/t17-,18+,19-,20-,21+,22+,23-,24-,25+,26+,27-,28-,29+,30-,31+,32-,33+,34-,35+/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol has a molecular weight of 974.76 g/mol, XLogP of -6.83, 19 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,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-[[(2R,3R,4R,5S,6S)-6-[[4-(ethoxymethyl)triazol-1-yl]methyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]triazol-4-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 162495929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).