[(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate

C21H39N2O16S2- — CID 164997938

About [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate

[(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate (PubChem CID 164997938) has the molecular formula C21H39N2O16S2- and a molecular weight of 639.67 g/mol. Its IUPAC name is [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate
• PubChem CID: 164997938
• Molecular Formula: C21H39N2O16S2-
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.17
• IUPAC Name: [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate
• SMILES: CNC1[C@@H](OC2C(C)O[C@@H](C)C(OS(=O)(=O)[O-])[C@@H]2O)OC(COS(N)(=O)=O)[C@@H](O[C@@H]2OC(C)C(O)[C@@H](O)C2C)[C@@H]1O
• InChI: InChI=1S/C21H40N2O16S2/c1-7-13(24)14(25)8(2)35-20(7)38-19-11(6-33-40(22,28)29)36-21(12(23-5)15(19)26)37-17-9(3)34-10(4)18(16(17)27)39-41(30,31)32/h7-21,23-27H,6H2,1-5H3,(H2,22,28,29)(H,30,31,32)/p-1/t7?,8?,9?,10-,11?,12?,13-,14?,15+,16+,17?,18?,19+,20-,21+/m0/s1
• InChIKey: HUWNSHFUINGRFV-SLPRZETLSA-M
• XLogP: -4.23
• TPSA: 274.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate?

The IUPAC name of [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate (CID 164997938) is [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate.

What is the SMILES notation for [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate?

The canonical SMILES for [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate is CNC1[C@@H](OC2C(C)O[C@@H](C)C(OS(=O)(=O)[O-])[C@@H]2O)OC(COS(N)(=O)=O)[C@@H](O[C@@H]2OC(C)C(O)[C@@H](O)C2C)[C@@H]1O.

What is the InChIKey of [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate?

The InChIKey is HUWNSHFUINGRFV-SLPRZETLSA-M. The full InChI is InChI=1S/C21H40N2O16S2/c1-7-13(24)14(25)8(2)35-20(7)38-19-11(6-33-40(22,28)29)36-21(12(23-5)15(19)26)37-17-9(3)34-10(4)18(16(17)27)39-41(30,31)32/h7-21,23-27H,6H2,1-5H3,(H2,22,28,29)(H,30,31,32)/p-1/t7?,8?,9?,10-,11?,12?,13-,14?,15+,16+,17?,18?,19+,20-,21+/m0/s1.

What are the key properties of [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate?

[(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate has a molecular weight of 639.67 g/mol, XLogP of -4.23, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-5-[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-3-(methylamino)-6-(sulfamoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dimethyloxan-3-yl] sulfate is sourced from PubChem (CID 164997938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).