(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C29H29F5N6O6S — CID 155797759

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(C(F)F)c3)nn2)[C@H]1O
InChIInChI=1S/C29H29F5N6O6S/c1-44-27-24(40-9-19(36-38-40)15-6-16(30)23(32)17(31)7-15)26(43)21(10-41)46-29(27)47-22-12-45-11-20(25(22)42)39-8-18(35-37-39)13-3-2-4-14(5-13)28(33)34/h2-9,20-22,24-29,41-43H,10-12H2,1H3/t20-,21+,22+,24-,25+,26-,27+,29-/m0/s1
InChIKeyXUVUASMESZLFED-DMOAPALPSA-N
MW684.64 g/mol
LogP2.93
Rot. Bonds9

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 155797759) has the molecular formula C29H29F5N6O6S and a molecular weight of 684.64 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID155797759
Molecular FormulaC29H29F5N6O6S
Molecular Weight684.64 g/mol
Exact Mass684.18
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(C(F)F)c3)nn2)[C@H]1O
InChIInChI=1S/C29H29F5N6O6S/c1-44-27-24(40-9-19(36-38-40)15-6-16(30)23(32)17(31)7-15)26(43)21(10-41)46-29(27)47-22-12-45-11-20(25(22)42)39-8-18(35-37-39)13-3-2-4-14(5-13)28(33)34/h2-9,20-22,24-29,41-43H,10-12H2,1H3/t20-,21+,22+,24-,25+,26-,27+,29-/m0/s1
InChIKeyXUVUASMESZLFED-DMOAPALPSA-N
XLogP2.93
TPSA149.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 155797759) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cccc(C(F)F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is XUVUASMESZLFED-DMOAPALPSA-N. The full InChI is InChI=1S/C29H29F5N6O6S/c1-44-27-24(40-9-19(36-38-40)15-6-16(30)23(32)17(31)7-15)26(43)21(10-41)46-29(27)47-22-12-45-11-20(25(22)42)39-8-18(35-37-39)13-3-2-4-14(5-13)28(33)34/h2-9,20-22,24-29,41-43H,10-12H2,1H3/t20-,21+,22+,24-,25+,26-,27+,29-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 684.64 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethyl)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 155797759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).