(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol

C14H18N4O5 — CID 57393889

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N4O5/c19-7-11-13(21)14(22)12(20)10(23-11)6-18-5-9(16-17-18)8-2-1-3-15-4-8/h1-5,10-14,19-22H,6-7H2/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWFOUFLABRMYNEG-DHGKCCLASA-N
MW322.32 g/mol
LogP-1.82
Rot. Bonds4

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol (PubChem CID 57393889) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
PubChem CID57393889
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H18N4O5/c19-7-11-13(21)14(22)12(20)10(23-11)6-18-5-9(16-17-18)8-2-1-3-15-4-8/h1-5,10-14,19-22H,6-7H2/t10-,11-,12-,13-,14-/m1/s1
InChIKeyWFOUFLABRMYNEG-DHGKCCLASA-N
XLogP-1.82
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol (CID 57393889) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol?
The InChIKey is WFOUFLABRMYNEG-DHGKCCLASA-N. The full InChI is InChI=1S/C14H18N4O5/c19-7-11-13(21)14(22)12(20)10(23-11)6-18-5-9(16-17-18)8-2-1-3-15-4-8/h1-5,10-14,19-22H,6-7H2/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol has a molecular weight of 322.32 g/mol, XLogP of -1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol is sourced from PubChem (CID 57393889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).