(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate

C6H13NO7S — CID 59248842

IUPAC(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
SMILESNC1C(O)CC(COS(=O)(=O)O)OC1O
InChIInChI=1S/C6H13NO7S/c7-5-4(8)1-3(14-6(5)9)2-13-15(10,11)12/h3-6,8-9H,1-2,7H2,(H,10,11,12)
InChIKeyLBTLTIAZMJJPJA-UHFFFAOYSA-N
MW243.24 g/mol
LogP-2.40
Rot. Bonds3

About (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate

(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate (PubChem CID 59248842) has the molecular formula C6H13NO7S and a molecular weight of 243.24 g/mol. Its IUPAC name is (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate.

Molecular Properties

Compound Name(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
PubChem CID59248842
Molecular FormulaC6H13NO7S
Molecular Weight243.24 g/mol
Exact Mass243.04
IUPAC Name(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
SMILESNC1C(O)CC(COS(=O)(=O)O)OC1O
InChIInChI=1S/C6H13NO7S/c7-5-4(8)1-3(14-6(5)9)2-13-15(10,11)12/h3-6,8-9H,1-2,7H2,(H,10,11,12)
InChIKeyLBTLTIAZMJJPJA-UHFFFAOYSA-N
XLogP-2.40
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 89040433
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078
2-(5-amino-4,6-dihydroxyoxan-2-yl)ethylphosphonous acid
CID 167490800
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
[(2R,3S,4S,5R,6S)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 170456047

Frequently Asked Questions

What is the IUPAC name of (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The IUPAC name of (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate (CID 59248842) is (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate.
What is the SMILES notation for (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The canonical SMILES for (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate is NC1C(O)CC(COS(=O)(=O)O)OC1O.
What is the InChIKey of (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
The InChIKey is LBTLTIAZMJJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO7S/c7-5-4(8)1-3(14-6(5)9)2-13-15(10,11)12/h3-6,8-9H,1-2,7H2,(H,10,11,12).
What are the key properties of (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate?
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate has a molecular weight of 243.24 g/mol, XLogP of -2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate is sourced from PubChem (CID 59248842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).