[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate

C26H30N4O17S — CID 46829955

About [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate (PubChem CID 46829955) has the molecular formula C26H30N4O17S and a molecular weight of 702.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate
• PubChem CID: 46829955
• Molecular Formula: C26H30N4O17S
• Molecular Weight: 702.60 g/mol
• Exact Mass: 702.13
• IUPAC Name: [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate
• SMILES: CC(=O)OC1O[C@H](COCC(Cn2ccnc2[N+](=O)[O-])OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C26H30N4O17S/c1-14(31)42-22-21(46-25(45-17(4)34)24(44-16(3)33)23(22)43-15(2)32)13-41-12-19(11-28-10-9-27-26(28)30(37)38)47-48(39,40)20-7-5-18(6-8-20)29(35)36/h5-10,19,21-25H,11-13H2,1-4H3/t19?,21-,22-,23+,24-,25?/m1/s1
• InChIKey: BEIWTIZWXHABCA-FGODVSHBSA-N
• XLogP: 0.57
• TPSA: 271.13 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.60
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate (CID 46829955) is [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate is CC(=O)OC1O[C@H](COCC(Cn2ccnc2[N+](=O)[O-])OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate?

The InChIKey is BEIWTIZWXHABCA-FGODVSHBSA-N. The full InChI is InChI=1S/C26H30N4O17S/c1-14(31)42-22-21(46-25(45-17(4)34)24(44-16(3)33)23(22)43-15(2)32)13-41-12-19(11-28-10-9-27-26(28)30(37)38)47-48(39,40)20-7-5-18(6-8-20)29(35)36/h5-10,19,21-25H,11-13H2,1-4H3/t19?,21-,22-,23+,24-,25?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate?

[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate has a molecular weight of 702.60 g/mol, XLogP of 0.57, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-[[3-(2-nitroimidazol-1-yl)-2-(4-nitrophenyl)sulfonyloxypropoxy]methyl]oxan-3-yl] acetate is sourced from PubChem (CID 46829955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).