(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol

C22H28N6O10 — CID 86731886

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3cccc(-c4cn([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O10/c29-7-13-15(31)17(33)19(35)21(37-13)27-5-11(23-25-27)9-2-1-3-10(4-9)12-6-28(26-24-12)22-20(36)18(34)16(32)14(8-30)38-22/h1-6,13-22,29-36H,7-8H2/t13-,14-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyWQUHPVNCQUEVKZ-FUVCNDBXSA-N
MW536.50 g/mol
LogP-3.85
Rot. Bonds6

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 86731886) has the molecular formula C22H28N6O10 and a molecular weight of 536.50 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID86731886
Molecular FormulaC22H28N6O10
Molecular Weight536.50 g/mol
Exact Mass536.19
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3cccc(-c4cn([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28N6O10/c29-7-13-15(31)17(33)19(35)21(37-13)27-5-11(23-25-27)9-2-1-3-10(4-9)12-6-28(26-24-12)22-20(36)18(34)16(32)14(8-30)38-22/h1-6,13-22,29-36H,7-8H2/t13-,14-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyWQUHPVNCQUEVKZ-FUVCNDBXSA-N
XLogP-3.85
TPSA241.72 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol (CID 86731886) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@H](n2cc(-c3cccc(-c4cn([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)c3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is WQUHPVNCQUEVKZ-FUVCNDBXSA-N. The full InChI is InChI=1S/C22H28N6O10/c29-7-13-15(31)17(33)19(35)21(37-13)27-5-11(23-25-27)9-2-1-3-10(4-9)12-6-28(26-24-12)22-20(36)18(34)16(32)14(8-30)38-22/h1-6,13-22,29-36H,7-8H2/t13-,14-,15-,16-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 536.50 g/mol, XLogP of -3.85, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 86731886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).