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

C28H30F3N7O7S — CID 166627214

IUPAC(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1ccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIInChI=1S/C28H30F3N7O7S/c1-42-22-4-3-13(7-32-22)17-8-37(35-33-17)19-11-44-12-21(25(19)40)46-28-27(43-2)24(26(41)20(10-39)45-28)38-9-18(34-36-38)14-5-15(29)23(31)16(30)6-14/h3-9,19-21,24-28,39-41H,10-12H2,1-2H3/t19-,20+,21+,24-,25+,26-,27+,28-/m0/s1
InChIKeyNSBZDGLIYSYBTB-XUXZENIZSA-N
MW665.65 g/mol
LogP1.39
Rot. Bonds9

About (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 166627214) has the molecular formula C28H30F3N7O7S and a molecular weight of 665.65 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID166627214
Molecular FormulaC28H30F3N7O7S
Molecular Weight665.65 g/mol
Exact Mass665.19
IUPAC Name(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCOc1ccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1
InChIInChI=1S/C28H30F3N7O7S/c1-42-22-4-3-13(7-32-22)17-8-37(35-33-17)19-11-44-12-21(25(19)40)46-28-27(43-2)24(26(41)20(10-39)45-28)38-9-18(34-36-38)14-5-15(29)23(31)16(30)6-14/h3-9,19-21,24-28,39-41H,10-12H2,1-2H3/t19-,20+,21+,24-,25+,26-,27+,28-/m0/s1
InChIKeyNSBZDGLIYSYBTB-XUXZENIZSA-N
XLogP1.39
TPSA171.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.65
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 166627214) is (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COc1ccc(-c2cn([C@H]3COC[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](n5cc(-c6cc(F)c(F)c(F)c6)nn5)[C@H]4OC)[C@@H]3O)nn2)cn1.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is NSBZDGLIYSYBTB-XUXZENIZSA-N. The full InChI is InChI=1S/C28H30F3N7O7S/c1-42-22-4-3-13(7-32-22)17-8-37(35-33-17)19-11-44-12-21(25(19)40)46-28-27(43-2)24(26(41)20(10-39)45-28)38-9-18(34-36-38)14-5-15(29)23(31)16(30)6-14/h3-9,19-21,24-28,39-41H,10-12H2,1-2H3/t19-,20+,21+,24-,25+,26-,27+,28-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-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)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 665.65 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-4-hydroxy-5-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166627214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).