sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate

C118H127BrF15N24NaO27S4 — CID 158147222

About sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate

sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate (PubChem CID 158147222) has the molecular formula C118H127BrF15N24NaO27S4 and a molecular weight of 2829.59 g/mol. Its IUPAC name is sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate.

Molecular Properties

• Compound Name: sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate
• PubChem CID: 158147222
• Molecular Formula: C118H127BrF15N24NaO27S4
• Molecular Weight: 2829.59 g/mol
• Exact Mass: 2826.70
• IUPAC Name: sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate
• SMILES: C#Cc1cccc(F)c1.CC(=O)O[C@H]1[C@H](S)COC[C@@H]1N=[N+]=[N-].COC1C(Br)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(N=[N+]=[N-])C2OC(C)=O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[Na+]
• InChI: InChI=1S/C31H32F4N6O6S.C28H28F4N6O6S.C25H29F3N6O7S.C18H19BrF3N3O4.C8H5F.C7H11N3O3S.CH3O.Na/c1-15-25(13-46-16(2)42)47-31(30(44-3)28(15)41-11-23(37-39-41)18-8-20(33)27(35)21(34)9-18)48-26-14-45-12-24(29(26)43)40-10-22(36-38-40)17-5-4-6-19(32)7-17;1-42-27-24(38-9-19(34-36-38)14-6-16(30)23(32)17(31)7-14)26(41)21(10-39)44-28(27)45-22-12-43-11-20(25(22)40)37-8-18(33-35-37)13-3-2-4-15(29)5-13;1-11-19(9-39-12(2)35)41-25(42-20-10-38-8-18(30-32-29)23(20)40-13(3)36)24(37-4)22(11)34-7-17(31-33-34)14-5-15(26)21(28)16(27)6-14;1-8-14(7-28-9(2)26)29-18(19)17(27-3)16(8)25-6-13(23-24-25)10-4-11(20)15(22)12(21)5-10;1-2-7-4-3-5-8(9)6-7;1-4(11)13-7-5(9-10-8)2-12-3-6(7)14;1-2;/h4-11,15,24-26,28-31,43H,12-14H2,1-3H3;2-9,20-22,24-28,39-41H,10-12H2,1H3;5-7,11,18-20,22-25H,8-10H2,1-4H3;4-6,8,14,16-18H,7H2,1-3H3;1,3-6H;5-7,14H,2-3H2,1H3;1H3;/q;;;;;;-1;+1/t;;;;;5-,6+,7+;;/m.....0../s1
• InChIKey: FUQVYGJPICJXCF-LQXUIVCVSA-N
• XLogP: 11.64
• TPSA: 628.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 51
• Rotatable Bonds: 33
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2829.59
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate?

The IUPAC name of sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate (CID 158147222) is sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate.

What is the SMILES notation for sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate?

The canonical SMILES for sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate is C#Cc1cccc(F)c1.CC(=O)O[C@H]1[C@H](S)COC[C@@H]1N=[N+]=[N-].COC1C(Br)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(N=[N+]=[N-])C2OC(C)=O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[Na+].

What is the InChIKey of sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate?

The InChIKey is FUQVYGJPICJXCF-LQXUIVCVSA-N. The full InChI is InChI=1S/C31H32F4N6O6S.C28H28F4N6O6S.C25H29F3N6O7S.C18H19BrF3N3O4.C8H5F.C7H11N3O3S.CH3O.Na/c1-15-25(13-46-16(2)42)47-31(30(44-3)28(15)41-11-23(37-39-41)18-8-20(33)27(35)21(34)9-18)48-26-14-45-12-24(29(26)43)40-10-22(36-38-40)17-5-4-6-19(32)7-17;1-42-27-24(38-9-19(34-36-38)14-6-16(30)23(32)17(31)7-14)26(41)21(10-39)44-28(27)45-22-12-43-11-20(25(22)40)37-8-18(33-35-37)13-3-2-4-15(29)5-13;1-11-19(9-39-12(2)35)41-25(42-20-10-38-8-18(30-32-29)23(20)40-13(3)36)24(37-4)22(11)34-7-17(31-33-34)14-5-15(26)21(28)16(27)6-14;1-8-14(7-28-9(2)26)29-18(19)17(27-3)16(8)25-6-13(23-24-25)10-4-11(20)15(22)12(21)5-10;1-2-7-4-3-5-8(9)6-7;1-4(11)13-7-5(9-10-8)2-12-3-6(7)14;1-2;/h4-11,15,24-26,28-31,43H,12-14H2,1-3H3;2-9,20-22,24-28,39-41H,10-12H2,1H3;5-7,11,18-20,22-25H,8-10H2,1-4H3;4-6,8,14,16-18H,7H2,1-3H3;1,3-6H;5-7,14H,2-3H2,1H3;1H3;/q;;;;;;-1;+1/t;;;;;5-,6+,7+;;/m.....0../s1.

What are the key properties of sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate?

sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate has a molecular weight of 2829.59 g/mol, XLogP of 11.64, 33 rotatable bonds, 5 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[6-(4-acetyloxy-5-azidooxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;[(3S,4R,5R)-3-azido-5-sulfanyloxan-4-yl] acetate;[6-bromo-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol;[6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate is sourced from PubChem (CID 158147222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).