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

C14H18N4O5 — CID 126740728

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
SMILESCOC1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccncc3)nn2)[C@H]1O
InChIInChI=1S/C14H18N4O5/c1-22-14-13(21)11(12(20)10(7-19)23-14)18-6-9(16-17-18)8-2-4-15-5-3-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyPMQGBQSIDBJSAC-RRYROLNDSA-N
MW322.32 g/mol
LogP-1.03
Rot. Bonds4

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

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol (PubChem CID 126740728) has the molecular formula C14H18N4O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
PubChem CID126740728
Molecular FormulaC14H18N4O5
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
SMILESCOC1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccncc3)nn2)[C@H]1O
InChIInChI=1S/C14H18N4O5/c1-22-14-13(21)11(12(20)10(7-19)23-14)18-6-9(16-17-18)8-2-4-15-5-3-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyPMQGBQSIDBJSAC-RRYROLNDSA-N
XLogP-1.03
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 153447825
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[4-(4-methoxyphenyl)triazol-1-yl]-6-methylsulfanyloxane-3,5-diol
CID 11675040
(2S)-2-[(5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(pyridin-4-ylmethoxy)acetic acid
CID 154649792
2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505707
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138544316

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol (CID 126740728) is (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol is COC1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccncc3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
The InChIKey is PMQGBQSIDBJSAC-RRYROLNDSA-N. The full InChI is InChI=1S/C14H18N4O5/c1-22-14-13(21)11(12(20)10(7-19)23-14)18-6-9(16-17-18)8-2-4-15-5-3-8/h2-6,10-14,19-21H,7H2,1H3/t10-,11+,12+,13-,14?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol has a molecular weight of 322.32 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-6-methoxy-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol is sourced from PubChem (CID 126740728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).