(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol

C16H21N3O7 — CID 57397423

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H21N3O7/c1-24-11-4-2-10(3-5-11)19-6-9(17-18-19)8-25-16-15(23)14(22)13(21)12(7-20)26-16/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyOHZPDGBVPDKTGU-OWYFMNJBSA-N
MW367.36 g/mol
LogP-1.41
Rot. Bonds6

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

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 57397423) has the molecular formula C16H21N3O7 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol
PubChem CID57397423
Molecular FormulaC16H21N3O7
Molecular Weight367.36 g/mol
Exact Mass367.14
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol
SMILESCOc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIInChI=1S/C16H21N3O7/c1-24-11-4-2-10(3-5-11)19-6-9(17-18-19)8-25-16-15(23)14(22)13(21)12(7-20)26-16/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14+,15+,16+/m1/s1
InChIKeyOHZPDGBVPDKTGU-OWYFMNJBSA-N
XLogP-1.41
TPSA139.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 57397423) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol is COc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is OHZPDGBVPDKTGU-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H21N3O7/c1-24-11-4-2-10(3-5-11)19-6-9(17-18-19)8-25-16-15(23)14(22)13(21)12(7-20)26-16/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 367.36 g/mol, XLogP of -1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 57397423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).