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

C12H23NO35S8 — CID 56625969

IUPAC[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
SMILESNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](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
InChIInChI=1S/C12H23NO35S8/c13-11(14)9(47-55(33,34)35)7(45-53(27,28)29)5(4(43-51(21,22)23)2-40-50(18,19)20)42-12-10(48-56(36,37)38)8(46-54(30,31)32)6(44-52(24,25)26)3(41-12)1-39-49(15,16)17/h3-10,12H,1-2H2,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t3-,4-,5-,6-,7+,8+,9-,10-,12+/m1/s1
InChIKeyCJVORSVKLTWGHB-NFXSTIHLSA-N
MW997.82 g/mol
LogP-7.65
Rot. Bonds24

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

[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (PubChem CID 56625969) has the molecular formula C12H23NO35S8 and a molecular weight of 997.82 g/mol. Its IUPAC name is [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
PubChem CID56625969
Molecular FormulaC12H23NO35S8
Molecular Weight997.82 g/mol
Exact Mass996.78
IUPAC Name[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
SMILESNC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](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
InChIInChI=1S/C12H23NO35S8/c13-11(14)9(47-55(33,34)35)7(45-53(27,28)29)5(4(43-51(21,22)23)2-40-50(18,19)20)42-12-10(48-56(36,37)38)8(46-54(30,31)32)6(44-52(24,25)26)3(41-12)1-39-49(15,16)17/h3-10,12H,1-2H2,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t3-,4-,5-,6-,7+,8+,9-,10-,12+/m1/s1
InChIKeyCJVORSVKLTWGHB-NFXSTIHLSA-N
XLogP-7.65
TPSA570.35 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.82
LogP ≤ 5-7.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate (CID 56625969) is [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate is NC(=O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](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,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
The InChIKey is CJVORSVKLTWGHB-NFXSTIHLSA-N. The full InChI is InChI=1S/C12H23NO35S8/c13-11(14)9(47-55(33,34)35)7(45-53(27,28)29)5(4(43-51(21,22)23)2-40-50(18,19)20)42-12-10(48-56(36,37)38)8(46-54(30,31)32)6(44-52(24,25)26)3(41-12)1-39-49(15,16)17/h3-10,12H,1-2H2,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/t3-,4-,5-,6-,7+,8+,9-,10-,12+/m1/s1.
What are the key properties of [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate?
[(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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 997.82 g/mol, XLogP of -7.65, 24 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R)-1-[(1R)-2-amino-2-oxo-1-sulfooxyethyl]-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 56625969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).