[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine

C78H93Br3F9N15O20S2 — CID 161082380

IUPAC[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine
SMILESBrBr.C.C.CC(=O)COC1C(Br)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(O[C@@H]2COC[C@H](N=[N+]=[N-])[C@H]2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(Sc2ccccc2)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.[N-]=[N+]=N[C@H]1COC[C@@H](S)[C@@H]1O
InChIInChI=1S/C26H26F3N3O5S.C25H29F3N6O8.C20H21BrF3N3O5.C5H9N3O2S.2CH4.Br2/c1-14(33)12-36-25-24(32-11-21(30-31-32)17-9-19(27)23(29)20(28)10-17)15(2)22(13-35-16(3)34)37-26(25)38-18-7-5-4-6-8-18;1-11(35)7-40-24-22(34-6-17(31-33-34)14-4-15(26)21(28)16(27)5-14)12(2)19(10-39-13(3)36)41-25(24)42-20-9-38-8-18(23(20)37)30-32-29;1-9(28)7-31-19-18(10(2)16(32-20(19)21)8-30-11(3)29)27-6-15(25-26-27)12-4-13(22)17(24)14(23)5-12;6-8-7-3-1-10-2-4(11)5(3)9;;;1-2/h4-11,15,22,24-26H,12-13H2,1-3H3;4-6,12,18-20,22-25,37H,7-10H2,1-3H3;4-6,10,16,18-20H,7-8H2,1-3H3;3-5,9,11H,1-2H2;2*1H4;/t;12?,18-,19?,20+,22?,23+,24?,25?;;3-,4+,5+;;;/m.0.0.../s1
InChIKeyUGBQITZYSAARCM-JEEJUJPOSA-N
MW2035.51 g/mol
LogP13.37
Rot. Bonds27

About [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine

[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine (PubChem CID 161082380) has the molecular formula C78H93Br3F9N15O20S2 and a molecular weight of 2035.51 g/mol. Its IUPAC name is [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine.

Molecular Properties

Compound Name[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine
PubChem CID161082380
Molecular FormulaC78H93Br3F9N15O20S2
Molecular Weight2035.51 g/mol
Exact Mass2031.36
IUPAC Name[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine
SMILESBrBr.C.C.CC(=O)COC1C(Br)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(O[C@@H]2COC[C@H](N=[N+]=[N-])[C@H]2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(Sc2ccccc2)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.[N-]=[N+]=N[C@H]1COC[C@@H](S)[C@@H]1O
InChIInChI=1S/C26H26F3N3O5S.C25H29F3N6O8.C20H21BrF3N3O5.C5H9N3O2S.2CH4.Br2/c1-14(33)12-36-25-24(32-11-21(30-31-32)17-9-19(27)23(29)20(28)10-17)15(2)22(13-35-16(3)34)37-26(25)38-18-7-5-4-6-8-18;1-11(35)7-40-24-22(34-6-17(31-33-34)14-4-15(26)21(28)16(27)5-14)12(2)19(10-39-13(3)36)41-25(24)42-20-9-38-8-18(23(20)37)30-32-29;1-9(28)7-31-19-18(10(2)16(32-20(19)21)8-30-11(3)29)27-6-15(25-26-27)12-4-13(22)17(24)14(23)5-12;6-8-7-3-1-10-2-4(11)5(3)9;;;1-2/h4-11,15,22,24-26H,12-13H2,1-3H3;4-6,12,18-20,22-25,37H,7-10H2,1-3H3;4-6,10,16,18-20H,7-8H2,1-3H3;3-5,9,11H,1-2H2;2*1H4;/t;12?,18-,19?,20+,22?,23+,24?,25?;;3-,4+,5+;;;/m.0.0.../s1
InChIKeyUGBQITZYSAARCM-JEEJUJPOSA-N
XLogP13.37
TPSA443.29 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002035.51
LogP ≤ 513.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

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'}

Analyze [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine?
The IUPAC name of [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine (CID 161082380) is [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine.
What is the SMILES notation for [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine?
The canonical SMILES for [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine is BrBr.C.C.CC(=O)COC1C(Br)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(O[C@@H]2COC[C@H](N=[N+]=[N-])[C@H]2O)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.CC(=O)COC1C(Sc2ccccc2)OC(COC(C)=O)C(C)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.[N-]=[N+]=N[C@H]1COC[C@@H](S)[C@@H]1O.
What is the InChIKey of [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine?
The InChIKey is UGBQITZYSAARCM-JEEJUJPOSA-N. The full InChI is InChI=1S/C26H26F3N3O5S.C25H29F3N6O8.C20H21BrF3N3O5.C5H9N3O2S.2CH4.Br2/c1-14(33)12-36-25-24(32-11-21(30-31-32)17-9-19(27)23(29)20(28)10-17)15(2)22(13-35-16(3)34)37-26(25)38-18-7-5-4-6-8-18;1-11(35)7-40-24-22(34-6-17(31-33-34)14-4-15(26)21(28)16(27)5-14)12(2)19(10-39-13(3)36)41-25(24)42-20-9-38-8-18(23(20)37)30-32-29;1-9(28)7-31-19-18(10(2)16(32-20(19)21)8-30-11(3)29)27-6-15(25-26-27)12-4-13(22)17(24)14(23)5-12;6-8-7-3-1-10-2-4(11)5(3)9;;;1-2/h4-11,15,22,24-26H,12-13H2,1-3H3;4-6,12,18-20,22-25,37H,7-10H2,1-3H3;4-6,10,16,18-20H,7-8H2,1-3H3;3-5,9,11H,1-2H2;2*1H4;/t;12?,18-,19?,20+,22?,23+,24?,25?;;3-,4+,5+;;;/m.0.0.../s1.
What are the key properties of [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine?
[6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine has a molecular weight of 2035.51 g/mol, XLogP of 13.37, 27 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R,4R,5S)-5-azido-4-hydroxyoxan-3-yl]oxy-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;(3S,4R,5R)-3-azido-5-sulfanyloxan-4-ol;[6-bromo-3-methyl-5-(2-oxopropoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;methane;[3-methyl-5-(2-oxopropoxy)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]methyl acetate;molecular bromine is sourced from PubChem (CID 161082380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).