(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

C18H26N4O5 — CID 46885909

IUPAC(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCN(Cc1ccccc1)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C18H26N4O5/c1-3-21(9-12-7-5-4-6-8-12)14-11-22(20-19-14)10-13-15(23)16(24)17(25)18(26-2)27-13/h4-8,11,13,15-18,23-25H,3,9-10H2,1-2H3/t13-,15+,16+,17-,18-/m1/s1
InChIKeyWXYOTMQYMNYVEZ-PLLDYVMSSA-N
MW378.43 g/mol
LogP-0.24
Rot. Bonds7

About (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 46885909) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID46885909
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCCN(Cc1ccccc1)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1
InChIInChI=1S/C18H26N4O5/c1-3-21(9-12-7-5-4-6-8-12)14-11-22(20-19-14)10-13-15(23)16(24)17(25)18(26-2)27-13/h4-8,11,13,15-18,23-25H,3,9-10H2,1-2H3/t13-,15+,16+,17-,18-/m1/s1
InChIKeyWXYOTMQYMNYVEZ-PLLDYVMSSA-N
XLogP-0.24
TPSA113.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 46885909) is (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is CCN(Cc1ccccc1)c1cn(C[C@H]2O[C@@H](OC)[C@H](O)[C@@H](O)[C@H]2O)nn1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is WXYOTMQYMNYVEZ-PLLDYVMSSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-3-21(9-12-7-5-4-6-8-12)14-11-22(20-19-14)10-13-15(23)16(24)17(25)18(26-2)27-13/h4-8,11,13,15-18,23-25H,3,9-10H2,1-2H3/t13-,15+,16+,17-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 378.43 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[4-[benzyl(ethyl)amino]triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 46885909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).