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

C30H45Cl2N9O14 — CID 175628509

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

(3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol (PubChem CID 175628509) has the molecular formula C30H45Cl2N9O14 and a molecular weight of 826.64 g/mol. Its IUPAC name is (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol
• PubChem CID: 175628509
• Molecular Formula: C30H45Cl2N9O14
• Molecular Weight: 826.64 g/mol
• Exact Mass: 825.25
• IUPAC Name: (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol
• SMILES: CCCn1cc(CO[C@H]2OC(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/C30H45Cl2N9O14/c1-2-3-39-4-16(35-36-39)12-51-28-26(48)24(46)21(43)17(52-28)7-40-5-14(33-37-40)10-50-11-15-6-41(38-34-15)8-18-22(44)27(49)30(13-31,54-18)55-29-25(47)23(45)20(32)19(9-42)53-29/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: CGBPFAUBZBLQDD-BMEXHGMRSA-N
• XLogP: -4.27
• TPSA: 309.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.64
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol (CID 175628509) is (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol.

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

The canonical SMILES for (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol is CCCn1cc(CO[C@H]2OC(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 (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

The InChIKey is CGBPFAUBZBLQDD-BMEXHGMRSA-N. The full InChI is InChI=1S/C30H45Cl2N9O14/c1-2-3-39-4-16(35-36-39)12-51-28-26(48)24(46)21(43)17(52-28)7-40-5-14(33-37-40)10-50-11-15-6-41(38-34-15)8-18-22(44)27(49)30(13-31,54-18)55-29-25(47)23(45)20(32)19(9-42)53-29/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 (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol?

(3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol has a molecular weight of 826.64 g/mol, XLogP of -4.27, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6S)-2-[[4-[[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]methoxymethyl]triazol-1-yl]methyl]-6-[(1-propyltriazol-4-yl)methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 175628509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).