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

C25H38Cl2N6O14 — CID 162495939

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

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,4S,5R)-5-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol (PubChem CID 162495939) has the molecular formula C25H38Cl2N6O14 and a molecular weight of 717.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,4S,5R)-5-[(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-(methoxymethyl)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-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol
• PubChem CID: 162495939
• Molecular Formula: C25H38Cl2N6O14
• Molecular Weight: 717.51 g/mol
• Exact Mass: 716.18
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,4S,5R)-5-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol
• SMILES: COCn1cc(C[C@H]2O[C@@H](OCc3cn(C[C@H]4O[C@@](CCl)(OC5O[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/C25H38Cl2N6O14/c1-42-9-33-3-10(28-31-33)2-12-16(35)19(38)21(40)23(44-12)43-7-11-4-32(30-29-11)5-13-17(36)22(41)25(8-26,46-13)47-24-20(39)18(37)15(27)14(6-34)45-24/h3-4,12-24,34-41H,2,5-9H2,1H3/t12-,13-,14-,15+,16+,17-,18+,19+,20-,21+,22+,23-,24?,25+/m1/s1
• InChIKey: RFOVEEKEXOVXKL-FRENHDGSSA-N
• XLogP: -4.84
• TPSA: 278.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.51
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-[(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-(methoxymethyl)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-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol (CID 162495939) is (2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,4S,5R)-5-[(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-(methoxymethyl)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-[(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-(methoxymethyl)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-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol is COCn1cc(C[C@H]2O[C@@H](OCc3cn(C[C@H]4O[C@@](CCl)(OC5O[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,3S,4S,5R)-5-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol?

The InChIKey is RFOVEEKEXOVXKL-FRENHDGSSA-N. The full InChI is InChI=1S/C25H38Cl2N6O14/c1-42-9-33-3-10(28-31-33)2-12-16(35)19(38)21(40)23(44-12)43-7-11-4-32(30-29-11)5-13-17(36)22(41)25(8-26,46-13)47-24-20(39)18(37)15(27)14(6-34)45-24/h3-4,12-24,34-41H,2,5-9H2,1H3/t12-,13-,14-,15+,16+,17-,18+,19+,20-,21+,22+,23-,24?,25+/m1/s1.

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

(2R,3S,4S,5R,6R)-2-[[1-[[(2R,3S,4S,5R)-5-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol has a molecular weight of 717.51 g/mol, XLogP of -4.84, 13 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,3S,4S,5R)-5-[(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-(methoxymethyl)triazol-4-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 162495939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).