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

C28H41Cl2N9O14 — CID 162495942

IUPAC(2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol
SMILESCn1cc(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
InChIInChI=1S/C28H41Cl2N9O14/c1-37-2-12(31-34-37)10-49-26-24(46)22(44)19(41)15(50-26)5-38-3-13(32-35-38)8-48-9-14-4-39(36-33-14)6-16-20(42)25(47)28(11-29,52-16)53-27-23(45)21(43)18(30)17(7-40)51-27/h2-4,15-27,40-47H,5-11H2,1H3/t15-,16-,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyQKOCHTSXBJUUJW-VVPZWZFDSA-N
MW798.59 g/mol
LogP-5.14
Rot. Bonds15

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

(2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol (PubChem CID 162495942) has the molecular formula C28H41Cl2N9O14 and a molecular weight of 798.59 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol
PubChem CID162495942
Molecular FormulaC28H41Cl2N9O14
Molecular Weight798.59 g/mol
Exact Mass797.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol
SMILESCn1cc(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
InChIInChI=1S/C28H41Cl2N9O14/c1-37-2-12(31-34-37)10-49-26-24(46)22(44)19(41)15(50-26)5-38-3-13(32-35-38)8-48-9-14-4-39(36-33-14)6-16-20(42)25(47)28(11-29,52-16)53-27-23(45)21(43)18(30)17(7-40)51-27/h2-4,15-27,40-47H,5-11H2,1H3/t15-,16-,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1
InChIKeyQKOCHTSXBJUUJW-VVPZWZFDSA-N
XLogP-5.14
TPSA309.35 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.59
LogP ≤ 5-5.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol (CID 162495942) is (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol is Cn1cc(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,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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol?
The InChIKey is QKOCHTSXBJUUJW-VVPZWZFDSA-N. The full InChI is InChI=1S/C28H41Cl2N9O14/c1-37-2-12(31-34-37)10-49-26-24(46)22(44)19(41)15(50-26)5-38-3-13(32-35-38)8-48-9-14-4-39(36-33-14)6-16-20(42)25(47)28(11-29,52-16)53-27-23(45)21(43)18(30)17(7-40)51-27/h2-4,15-27,40-47H,5-11H2,1H3/t15-,16-,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol has a molecular weight of 798.59 g/mol, XLogP of -5.14, 15 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-methyltriazol-4-yl)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162495942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).