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

C20H27N3O10 — CID 90354617

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cn(-c3ccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27N3O10/c24-6-11-13(26)15(28)17(30)19(32-11)8-1-3-9(4-2-8)23-5-10(21-22-23)20-18(31)16(29)14(27)12(7-25)33-20/h1-5,11-20,24-31H,6-7H2/t11-,12-,13-,14-,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyVKBKXBQASNJGAA-CXJQYMKSSA-N
MW469.45 g/mol
LogP-3.70
Rot. Bonds5

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol (PubChem CID 90354617) has the molecular formula C20H27N3O10 and a molecular weight of 469.45 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol
PubChem CID90354617
Molecular FormulaC20H27N3O10
Molecular Weight469.45 g/mol
Exact Mass469.17
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](c2cn(-c3ccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H27N3O10/c24-6-11-13(26)15(28)17(30)19(32-11)8-1-3-9(4-2-8)23-5-10(21-22-23)20-18(31)16(29)14(27)12(7-25)33-20/h1-5,11-20,24-31H,6-7H2/t11-,12-,13-,14-,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyVKBKXBQASNJGAA-CXJQYMKSSA-N
XLogP-3.70
TPSA211.01 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500469.45
LogP ≤ 5-3.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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

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Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[1-(2-methoxyethyl)triazol-4-yl]oxane-3,4,5-triol
CID 56838624
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
CID 72543874
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941
4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
CID 86579654
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol (CID 90354617) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](c2cn(-c3ccc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol?
The InChIKey is VKBKXBQASNJGAA-CXJQYMKSSA-N. The full InChI is InChI=1S/C20H27N3O10/c24-6-11-13(26)15(28)17(30)19(32-11)8-1-3-9(4-2-8)23-5-10(21-22-23)20-18(31)16(29)14(27)12(7-25)33-20/h1-5,11-20,24-31H,6-7H2/t11-,12-,13-,14-,15+,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol has a molecular weight of 469.45 g/mol, XLogP of -3.70, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 90354617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).