(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C20H18F3N3O5S — CID 122467999

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cccc(O)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H18F3N3O5S/c21-12-4-9(5-13(22)16(12)23)14-7-26(25-24-14)17-18(29)15(8-27)31-20(19(17)30)32-11-3-1-2-10(28)6-11/h1-7,15,17-20,27-30H,8H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyZKRHOEJSAYHAJM-LOVNCYQGSA-N
MW469.44 g/mol
LogP1.84
Rot. Bonds5

About (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122467999) has the molecular formula C20H18F3N3O5S and a molecular weight of 469.44 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122467999
Molecular FormulaC20H18F3N3O5S
Molecular Weight469.44 g/mol
Exact Mass469.09
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cccc(O)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H18F3N3O5S/c21-12-4-9(5-13(22)16(12)23)14-7-26(25-24-14)17-18(29)15(8-27)31-20(19(17)30)32-11-3-1-2-10(28)6-11/h1-7,15,17-20,27-30H,8H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyZKRHOEJSAYHAJM-LOVNCYQGSA-N
XLogP1.84
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797757
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3-hydroxyphenyl)triazol-1-yl]oxane-3,5-diol
CID 71562125
US10774102, Example 28
CID 122467992
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 64
CID 122468007
US10774102, Example 63
CID 122468010
US10774102, Example 66
CID 122468011
US10774102, Example 15
CID 122468015
US10774102, Example 56
CID 122468048

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122467999) is (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cccc(O)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is ZKRHOEJSAYHAJM-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H18F3N3O5S/c21-12-4-9(5-13(22)16(12)23)14-7-26(25-24-14)17-18(29)15(8-27)31-20(19(17)30)32-11-3-1-2-10(28)6-11/h1-7,15,17-20,27-30H,8H2/t15?,17-,18-,19?,20+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 469.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122467999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).