[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C6H13NO10S2 — CID 89040433

IUPAC[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNC1C(O)OC(COS(=O)(=O)O)C[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO10S2/c7-5-4(17-19(12,13)14)1-3(16-6(5)8)2-15-18(9,10)11/h3-6,8H,1-2,7H2,(H,9,10,11)(H,12,13,14)/t3?,4-,5?,6?/m1/s1
InChIKeyKVTZZTUIROBZGP-FPPIULTPSA-N
MW323.30 g/mol
LogP-2.57
Rot. Bonds5

About [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 89040433) has the molecular formula C6H13NO10S2 and a molecular weight of 323.30 g/mol. Its IUPAC name is [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID89040433
Molecular FormulaC6H13NO10S2
Molecular Weight323.30 g/mol
Exact Mass323.00
IUPAC Name[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESNC1C(O)OC(COS(=O)(=O)O)C[C@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO10S2/c7-5-4(17-19(12,13)14)1-3(16-6(5)8)2-15-18(9,10)11/h3-6,8H,1-2,7H2,(H,9,10,11)(H,12,13,14)/t3?,4-,5?,6?/m1/s1
InChIKeyKVTZZTUIROBZGP-FPPIULTPSA-N
XLogP-2.57
TPSA182.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
[(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
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[5-(hexylamino)-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59093023
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026
[(4R,6R)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 90862674
[(4S,6S)-6-methyl-4,5-disulfonatooxyoxan-2-yl]methyl sulfate
CID 59920816
[(2S)-4-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 89349354
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 89040433) is [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is NC1C(O)OC(COS(=O)(=O)O)C[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is KVTZZTUIROBZGP-FPPIULTPSA-N. The full InChI is InChI=1S/C6H13NO10S2/c7-5-4(17-19(12,13)14)1-3(16-6(5)8)2-15-18(9,10)11/h3-6,8H,1-2,7H2,(H,9,10,11)(H,12,13,14)/t3?,4-,5?,6?/m1/s1.
What are the key properties of [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 323.30 g/mol, XLogP of -2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-amino-2-hydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 89040433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).