[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate

C6H13NO9S — CID 141076916

IUPAC[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@](CO)(OS(=O)(=O)O)O[C@H]1O
InChIInChI=1S/C6H13NO9S/c7-2-3(9)4(10)6(1-8,15-5(2)11)16-17(12,13)14/h2-5,8-11H,1,7H2,(H,12,13,14)/t2-,3-,4+,5-,6-/m1/s1
InChIKeyQTUPVCIMGRGCAU-VFUOTHLCSA-N
MW275.24 g/mol
LogP-4.11
Rot. Bonds3

About [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate

[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate (PubChem CID 141076916) has the molecular formula C6H13NO9S and a molecular weight of 275.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
PubChem CID141076916
Molecular FormulaC6H13NO9S
Molecular Weight275.24 g/mol
Exact Mass275.03
IUPAC Name[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate
SMILESN[C@@H]1[C@@H](O)[C@H](O)[C@@](CO)(OS(=O)(=O)O)O[C@H]1O
InChIInChI=1S/C6H13NO9S/c7-2-3(9)4(10)6(1-8,15-5(2)11)16-17(12,13)14/h2-5,8-11H,1,7H2,(H,12,13,14)/t2-,3-,4+,5-,6-/m1/s1
InChIKeyQTUPVCIMGRGCAU-VFUOTHLCSA-N
XLogP-4.11
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.24
LogP ≤ 5-4.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate (CID 141076916) is [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate is N[C@@H]1[C@@H](O)[C@H](O)[C@@](CO)(OS(=O)(=O)O)O[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
The InChIKey is QTUPVCIMGRGCAU-VFUOTHLCSA-N. The full InChI is InChI=1S/C6H13NO9S/c7-2-3(9)4(10)6(1-8,15-5(2)11)16-17(12,13)14/h2-5,8-11H,1,7H2,(H,12,13,14)/t2-,3-,4+,5-,6-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate?
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate has a molecular weight of 275.24 g/mol, XLogP of -4.11, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxy-2-(hydroxymethyl)oxan-2-yl] hydrogen sulfate is sourced from PubChem (CID 141076916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).