(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H40N4O16 — CID 133053955

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccn5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyGZCRLDXRIWVPBY-FLQYNTDFSA-N
MW676.63 g/mol
LogP-5.99
Rot. Bonds12

About (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 133053955) has the molecular formula C27H40N4O16 and a molecular weight of 676.63 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID133053955
Molecular FormulaC27H40N4O16
Molecular Weight676.63 g/mol
Exact Mass676.24
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccn5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyGZCRLDXRIWVPBY-FLQYNTDFSA-N
XLogP-5.99
TPSA301.28 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 5-5.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 133053955) is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](n4cc(COCc5ccccn5)nn4)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GZCRLDXRIWVPBY-FLQYNTDFSA-N. The full InChI is InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 676.63 g/mol, XLogP of -5.99, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(pyridin-2-ylmethoxymethyl)triazol-1-yl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 133053955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).