(2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol

C30H45Cl2N9O15 — CID 162495943

About (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162495943) has the molecular formula C30H45Cl2N9O15 and a molecular weight of 842.64 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 162495943
• Molecular Formula: C30H45Cl2N9O15
• Molecular Weight: 842.64 g/mol
• Exact Mass: 841.24
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol
• SMILES: COCCn1cc(CO[C@@H]2O[C@H](Cn3cc(COCc4cn(C[C@H]5O[C@@](CCl)(O[C@@H]6O[C@H](CO)[C@H](Cl)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)nn4)nn3)[C@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C30H45Cl2N9O15/c1-50-3-2-39-4-16(35-36-39)12-52-28-26(48)24(46)21(43)17(53-28)7-40-5-14(33-37-40)10-51-11-15-6-41(38-34-15)8-18-22(44)27(49)30(13-31,55-18)56-29-25(47)23(45)20(32)19(9-42)54-29/h4-6,17-29,42-49H,2-3,7-13H2,1H3/t17-,18-,19-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+/m1/s1
• InChIKey: ULLNDQGWSFXTQZ-WEBWLQSVSA-N
• XLogP: -5.03
• TPSA: 318.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.64
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 162495943) is (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol is COCCn1cc(CO[C@@H]2O[C@H](Cn3cc(COCc4cn(C[C@H]5O[C@@](CCl)(O[C@@H]6O[C@H](CO)[C@H](Cl)[C@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)nn4)nn3)[C@H](O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is ULLNDQGWSFXTQZ-WEBWLQSVSA-N. The full InChI is InChI=1S/C30H45Cl2N9O15/c1-50-3-2-39-4-16(35-36-39)12-52-28-26(48)24(46)21(43)17(53-28)7-40-5-14(33-37-40)10-51-11-15-6-41(38-34-15)8-18-22(44)27(49)30(13-31,55-18)56-29-25(47)23(45)20(32)19(9-42)54-29/h4-6,17-29,42-49H,2-3,7-13H2,1H3/t17-,18-,19-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30+/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 842.64 g/mol, XLogP of -5.03, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[[4-[[1-[[(2R,3S,4S,5R)-5-[(2S,3S,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]methoxymethyl]triazol-1-yl]methyl]-6-[[1-(2-methoxyethyl)triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162495943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).