[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid

C6H13NO11S2 — CID 3065153

IUPAC[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid
SMILESO=S(=O)(O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO11S2/c8-1-2-4(9)3(7-19(11,12)13)5(6(10)17-2)18-20(14,15)16/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3+,4-,5-,6+/m1/s1
InChIKeyFTBRPRNENZDCFD-RXRWUWDJSA-N
MW339.30 g/mol
LogP-3.99
Rot. Bonds5

About [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid

[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid (PubChem CID 3065153) has the molecular formula C6H13NO11S2 and a molecular weight of 339.30 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid
PubChem CID3065153
Molecular FormulaC6H13NO11S2
Molecular Weight339.30 g/mol
Exact Mass338.99
IUPAC Name[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid
SMILESO=S(=O)(O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H13NO11S2/c8-1-2-4(9)3(7-19(11,12)13)5(6(10)17-2)18-20(14,15)16/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3+,4-,5-,6+/m1/s1
InChIKeyFTBRPRNENZDCFD-RXRWUWDJSA-N
XLogP-3.99
TPSA199.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-3.99
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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Related Compounds

[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
sodium;hydride;[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]sulfamic acid
CID 175673129
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 46185937
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 91860808
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 101042710
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 101221166
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
[(2R,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 163162699
[2-[(3,6-dihydroxy-4,5-disulfooxyoxan-2-yl)methoxy]-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 78382942

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid?
The IUPAC name of [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid (CID 3065153) is [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid is O=S(=O)(O)N[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid?
The InChIKey is FTBRPRNENZDCFD-RXRWUWDJSA-N. The full InChI is InChI=1S/C6H13NO11S2/c8-1-2-4(9)3(7-19(11,12)13)5(6(10)17-2)18-20(14,15)16/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3+,4-,5-,6+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid?
[(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid has a molecular weight of 339.30 g/mol, XLogP of -3.99, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl]sulfamic acid is sourced from PubChem (CID 3065153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).