(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol

C20H22N4O5 — CID 57326671

IUPAC(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C20H22N4O5/c1-28-13-7-5-12(6-8-13)20-17(19(27)18(26)16(11-25)29-20)24-10-15(22-23-24)14-4-2-3-9-21-14/h2-10,16-20,25-27H,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyNPASVPZVQXVLMR-OBKDMQGPSA-N
MW398.42 g/mol
LogP0.74
Rot. Bonds5

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol (PubChem CID 57326671) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol
PubChem CID57326671
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol
SMILESCOc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2n2cc(-c3ccccn3)nn2)cc1
InChIInChI=1S/C20H22N4O5/c1-28-13-7-5-12(6-8-13)20-17(19(27)18(26)16(11-25)29-20)24-10-15(22-23-24)14-4-2-3-9-21-14/h2-10,16-20,25-27H,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyNPASVPZVQXVLMR-OBKDMQGPSA-N
XLogP0.74
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 11675040
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]oxane-3,4,5-triol
CID 122214740
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639263
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
CID 54639265
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 126740728
2-hydroxy-3-[(2R,4S,5S)-5-(hydroxymethyl)-4-(4-pyridin-2-yltriazol-1-yl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 135258040
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
CID 176753109
(2R,3R,4S,5R,6R)-2-[4-(2-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886014
(2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-[(4-methoxyphenyl)methoxy]acetic acid
CID 163748519

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol (CID 57326671) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol is COc1ccc([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2n2cc(-c3ccccn3)nn2)cc1.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol?
The InChIKey is NPASVPZVQXVLMR-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-28-13-7-5-12(6-8-13)20-17(19(27)18(26)16(11-25)29-20)24-10-15(22-23-24)14-4-2-3-9-21-14/h2-10,16-20,25-27H,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol has a molecular weight of 398.42 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenyl)-5-(4-pyridin-2-yltriazol-1-yl)oxane-3,4-diol is sourced from PubChem (CID 57326671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).