[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate

C12H24O38S9 — CID 11636750

About [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate

[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (PubChem CID 11636750) has the molecular formula C12H24O38S9 and a molecular weight of 1064.89 g/mol. Its IUPAC name is [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
• PubChem CID: 11636750
• Molecular Formula: C12H24O38S9
• Molecular Weight: 1064.89 g/mol
• Exact Mass: 1063.74
• IUPAC Name: [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C(O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C12H24O38S9/c13-51(14,15)40-1-4-8(47-56(28,29)30)10(49-58(34,35)36)11(50-59(37,38)39)12(43-4)44-7(5(45-54(22,23)24)2-41-52(16,17)18)9(48-57(31,32)33)6(46-55(25,26)27)3-42-53(19,20)21/h4-12H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t4-,5-,6+,7?,8-,9-,10+,11-,12+/m1/s1
• InChIKey: TYMJGCNHBGBYNJ-VASRJEDKSA-N
• XLogP: -7.32
• TPSA: 590.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.89
LogP ≤ 5	-7.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?

The IUPAC name of [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (CID 11636750) is [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate.

What is the SMILES notation for [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?

The canonical SMILES for [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate is O=S(=O)(O)OC[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C(O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O.

What is the InChIKey of [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?

The InChIKey is TYMJGCNHBGBYNJ-VASRJEDKSA-N. The full InChI is InChI=1S/C12H24O38S9/c13-51(14,15)40-1-4-8(47-56(28,29)30)10(49-58(34,35)36)11(50-59(37,38)39)12(43-4)44-7(5(45-54(22,23)24)2-41-52(16,17)18)9(48-57(31,32)33)6(46-55(25,26)27)3-42-53(19,20)21/h4-12H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t4-,5-,6+,7?,8-,9-,10+,11-,12+/m1/s1.

What are the key properties of [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?

[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate has a molecular weight of 1064.89 g/mol, XLogP of -7.32, 26 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate is sourced from PubChem (CID 11636750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).