(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate

C6H15NO8S — CID 175220231

IUPAC(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
SMILESNCC(O)C(O)C(O)C(O)COS(=O)(=O)O
InChIInChI=1S/C6H15NO8S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H,12,13,14)
InChIKeyPQLCTAUXBPENFH-UHFFFAOYSA-N
MW261.25 g/mol
LogP-3.79
Rot. Bonds7

About (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate

(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate (PubChem CID 175220231) has the molecular formula C6H15NO8S and a molecular weight of 261.25 g/mol. Its IUPAC name is (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate.

Molecular Properties

Compound Name(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
PubChem CID175220231
Molecular FormulaC6H15NO8S
Molecular Weight261.25 g/mol
Exact Mass261.05
IUPAC Name(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate
SMILESNCC(O)C(O)C(O)C(O)COS(=O)(=O)O
InChIInChI=1S/C6H15NO8S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H,12,13,14)
InChIKeyPQLCTAUXBPENFH-UHFFFAOYSA-N
XLogP-3.79
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 5-3.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate?
The IUPAC name of (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate (CID 175220231) is (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate.
What is the SMILES notation for (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate?
The canonical SMILES for (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate is NCC(O)C(O)C(O)C(O)COS(=O)(=O)O.
What is the InChIKey of (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate?
The InChIKey is PQLCTAUXBPENFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO8S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H,12,13,14).
What are the key properties of (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate?
(6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate has a molecular weight of 261.25 g/mol, XLogP of -3.79, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2,3,4,5-tetrahydroxyhexyl) hydrogen sulfate is sourced from PubChem (CID 175220231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).