(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol

C18H19N3O5 — CID 44620949

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1
InChIKeyBQMXQDYTYFMQSE-UYTYNIKBSA-N
MW357.37 g/mol
LogP0.07
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol (PubChem CID 44620949) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol
PubChem CID44620949
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1
InChIKeyBQMXQDYTYFMQSE-UYTYNIKBSA-N
XLogP0.07
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol (CID 44620949) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol?
The InChIKey is BQMXQDYTYFMQSE-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-9-14-15(23)16(24)17(25)18(26-14)21-8-13(19-20-21)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol has a molecular weight of 357.37 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-naphthalen-2-yltriazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 44620949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).