sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate

C92H95F9N23NaO21S3 — CID 161187706

About sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate (PubChem CID 161187706) has the molecular formula C92H95F9N23NaO21S3 and a molecular weight of 2149.08 g/mol. Its IUPAC name is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 161187706
• Molecular Formula: C92H95F9N23NaO21S3
• Molecular Weight: 2149.08 g/mol
• Exact Mass: 2147.60
• IUPAC Name: sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate
• SMILES: C#Cc1cccc(C#N)n1.COC(=O)c1cccc(-c2cn(C3COCC(SC4OC(CO)C(O)C(n5cc(-c6cc(F)c(F)c(F)c6)nn5)C4OC)C3O)nn2)n1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[C-]#[N+]c1cccc(-c2cn(C3COCC(SC4OC(COC(C)=O)C(C)C(n5cc(-c6cc(F)c(F)c(F)c6)nn5)C4OC)C3O)nn2)n1.[Na+]
• InChI: InChI=1S/C31H31F3N8O6S.C29H30F3N7O8S.C23H27F3N6O6S.C8H4N2.CH3O.Na/c1-15-24(13-47-16(2)43)48-31(30(45-4)28(15)42-10-21(37-40-42)17-8-18(32)27(34)19(33)9-17)49-25-14-46-12-23(29(25)44)41-11-22(38-39-41)20-6-5-7-26(35-3)36-20;1-44-27-24(39-8-18(34-37-39)13-6-14(30)23(32)15(31)7-13)26(42)21(10-40)47-29(27)48-22-12-46-11-20(25(22)41)38-9-19(35-36-38)16-4-3-5-17(33-16)28(43)45-2;1-10-17(8-37-11(2)33)38-23(39-18-9-36-7-16(21(18)34)28-30-27)22(35-3)20(10)32-6-15(29-31-32)12-4-13(24)19(26)14(25)5-12;1-2-7-4-3-5-8(6-9)10-7;1-2;/h5-11,15,23-25,28-31,44H,12-14H2,1-2,4H3;3-9,20-22,24-27,29,40-42H,10-12H2,1-2H3;4-6,10,16-18,20-23,34H,7-9H2,1-3H3;1,3-5H;1H3;/q;;;;-1;+1
• InChIKey: UTHOGCYSXUAOHH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 555.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 44
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2149.08
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate (CID 161187706) is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate is C#Cc1cccc(C#N)n1.COC(=O)c1cccc(-c2cn(C3COCC(SC4OC(CO)C(O)C(n5cc(-c6cc(F)c(F)c(F)c6)nn5)C4OC)C3O)nn2)n1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.C[O-].[C-]#[N+]c1cccc(-c2cn(C3COCC(SC4OC(COC(C)=O)C(C)C(n5cc(-c6cc(F)c(F)c(F)c6)nn5)C4OC)C3O)nn2)n1.[Na+].

What is the InChIKey of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate?

The InChIKey is UTHOGCYSXUAOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O6S.C29H30F3N7O8S.C23H27F3N6O6S.C8H4N2.CH3O.Na/c1-15-24(13-47-16(2)43)48-31(30(45-4)28(15)42-10-21(37-40-42)17-8-18(32)27(34)19(33)9-17)49-25-14-46-12-23(29(25)44)41-11-22(38-39-41)20-6-5-7-26(35-3)36-20;1-44-27-24(39-8-18(34-37-39)13-6-14(30)23(32)15(31)7-13)26(42)21(10-40)47-29(27)48-22-12-46-11-20(25(22)41)38-9-19(35-36-38)16-4-3-5-17(33-16)28(43)45-2;1-10-17(8-37-11(2)33)38-23(39-18-9-36-7-16(21(18)34)28-30-27)22(35-3)20(10)32-6-15(29-31-32)12-4-13(24)19(26)14(25)5-12;1-2-7-4-3-5-8(6-9)10-7;1-2;/h5-11,15,23-25,28-31,44H,12-14H2,1-2,4H3;3-9,20-22,24-27,29,40-42H,10-12H2,1-2H3;4-6,10,16-18,20-23,34H,7-9H2,1-3H3;1,3-5H;1H3;/q;;;;-1;+1.

What are the key properties of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate?

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate has a molecular weight of 2149.08 g/mol, XLogP of 4.88, 26 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;6-ethynylpyridine-2-carbonitrile;[6-[4-hydroxy-5-[4-(6-isocyano-2-pyridinyl)triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methanolate;methyl 6-[1-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 161187706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).