(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol

C15H19N3O5S — CID 72543874

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2cn(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O5S/c19-7-11-12(20)13(21)14(22)15(23-11)24-8-9-6-18(17-16-9)10-4-2-1-3-5-10/h1-6,11-15,19-22H,7-8H2/t11-,12-,13+,14-,15+/m1/s1
InChIKeyGTHUQTKSQDUUST-QMIVOQANSA-N
MW353.40 g/mol
LogP-0.70
Rot. Bonds5

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol (PubChem CID 72543874) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
PubChem CID72543874
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](SCc2cn(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H19N3O5S/c19-7-11-12(20)13(21)14(22)15(23-11)24-8-9-6-18(17-16-9)10-4-2-1-3-5-10/h1-6,11-15,19-22H,7-8H2/t11-,12-,13+,14-,15+/m1/s1
InChIKeyGTHUQTKSQDUUST-QMIVOQANSA-N
XLogP-0.70
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S,4R,5S)-2-(hydroxymethyl)-6-[(5-iodo-1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol
CID 86579610
3-(1-phenyltriazol-4-yl)-N-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 126842899
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-1-yl]phenyl]oxane-3,4,5-triol
CID 90354617
4-[4-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylmethyl]triazol-1-yl]benzenesulfonamide
CID 86579654
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
CID 102393206
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 175595528
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 25182955

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol (CID 72543874) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](SCc2cn(-c3ccccc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
The InChIKey is GTHUQTKSQDUUST-QMIVOQANSA-N. The full InChI is InChI=1S/C15H19N3O5S/c19-7-11-12(20)13(21)14(22)15(23-11)24-8-9-6-18(17-16-9)10-4-2-1-3-5-10/h1-6,11-15,19-22H,7-8H2/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol has a molecular weight of 353.40 g/mol, XLogP of -0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1-phenyltriazol-4-yl)methylsulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 72543874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).