sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate

C94H113F6N18NaO19S3 — CID 158080773

About sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate (PubChem CID 158080773) has the molecular formula C94H113F6N18NaO19S3 and a molecular weight of 2032.22 g/mol. Its IUPAC name is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate.

Molecular Properties

• Compound Name: sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate
• PubChem CID: 158080773
• Molecular Formula: C94H113F6N18NaO19S3
• Molecular Weight: 2032.22 g/mol
• Exact Mass: 2030.74
• IUPAC Name: sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate
• SMILES: C.C.C.C#Cc1cccc(F)c1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cccc(F)c2)nn1.C[O-].[Na+]
• InChI: InChI=1S/C31H34F2N6O6S.C28H30F2N6O6S.C23H29FN6O6S.C8H5F.CH3O.3CH4.Na/c1-17-26(15-44-18(2)40)45-31(30(42-3)28(17)39-13-24(35-37-39)20-7-5-9-22(33)11-20)46-27-16-43-14-25(29(27)41)38-12-23(34-36-38)19-6-4-8-21(32)10-19;1-40-27-24(36-11-20(32-34-36)16-5-3-7-18(30)9-16)26(39)22(12-37)42-28(27)43-23-14-41-13-21(25(23)38)35-10-19(31-33-35)15-4-2-6-17(29)8-15;1-12-18(10-35-13(2)31)36-23(37-19-11-34-9-17(21(19)32)26-28-25)22(33-3)20(12)30-8-16(27-29-30)14-5-4-6-15(24)7-14;1-2-7-4-3-5-8(9)6-7;1-2;;;;/h4-13,17,25-31,41H,14-16H2,1-3H3;2-11,21-28,37-39H,12-14H2,1H3;4-8,12,17-23,32H,9-11H2,1-3H3;1,3-6H;1H3;3*1H4;/q;;;;-1;;;;+1
• InChIKey: FMXSLHQPMBTVFL-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 462.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2032.22
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate?

The IUPAC name of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate (CID 158080773) is sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate.

What is the SMILES notation for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate?

The canonical SMILES for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate is C.C.C.C#Cc1cccc(F)c1.COC1C(SC2COCC(N=[N+]=[N-])C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cccc(F)c2)nn1.COC1C(SC2COCC(n3cc(-c4cccc(F)c4)nn3)C2O)OC(COC(C)=O)C(C)C1n1cc(-c2cccc(F)c2)nn1.C[O-].[Na+].

What is the InChIKey of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate?

The InChIKey is FMXSLHQPMBTVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O6S.C28H30F2N6O6S.C23H29FN6O6S.C8H5F.CH3O.3CH4.Na/c1-17-26(15-44-18(2)40)45-31(30(42-3)28(17)39-13-24(35-37-39)20-7-5-9-22(33)11-20)46-27-16-43-14-25(29(27)41)38-12-23(34-36-38)19-6-4-8-21(32)10-19;1-40-27-24(36-11-20(32-34-36)16-5-3-7-18(30)9-16)26(39)22(12-37)42-28(27)43-23-14-41-13-21(25(23)38)35-10-19(31-33-35)15-4-2-6-17(29)8-15;1-12-18(10-35-13(2)31)36-23(37-19-11-34-9-17(21(19)32)26-28-25)22(33-3)20(12)30-8-16(27-29-30)14-5-4-6-15(24)7-14;1-2-7-4-3-5-8(9)6-7;1-2;;;;/h4-13,17,25-31,41H,14-16H2,1-3H3;2-11,21-28,37-39H,12-14H2,1H3;4-8,12,17-23,32H,9-11H2,1-3H3;1,3-6H;1H3;3*1H4;/q;;;;-1;;;;+1.

What are the key properties of sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate?

sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate has a molecular weight of 2032.22 g/mol, XLogP of 7.98, 25 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[6-(5-azido-4-hydroxyoxan-3-yl)sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-methoxy-3-methyloxan-2-yl]methyl acetate;1-ethynyl-3-fluorobenzene;4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol;[4-[4-(3-fluorophenyl)triazol-1-yl]-6-[5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-5-methoxy-3-methyloxan-2-yl]methyl acetate;methane;methanolate is sourced from PubChem (CID 158080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).