(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid

C6H13NO11S2 — CID 87236956

IUPAC(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(O)S(=O)(=O)O
InChIInChI=1S/C6H13NO11S2/c8-1-2(7-20(16,17)18)3(9)4(10)5(11)6(12)19(13,14)15/h1-7,9-12H,(H,13,14,15)(H,16,17,18)/t2-,3+,4-,5-,6?/m0/s1
InChIKeyGIZGOKXWZGVMPS-QRXFDPRISA-N
MW339.30 g/mol
LogP-4.76
Rot. Bonds8

About (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid

(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid (PubChem CID 87236956) has the molecular formula C6H13NO11S2 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid
PubChem CID87236956
Molecular FormulaC6H13NO11S2
Molecular Weight339.30 g/mol
Exact Mass338.99
IUPAC Name(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid
SMILESO=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(O)S(=O)(=O)O
InChIInChI=1S/C6H13NO11S2/c8-1-2(7-20(16,17)18)3(9)4(10)5(11)6(12)19(13,14)15/h1-7,9-12H,(H,13,14,15)(H,16,17,18)/t2-,3+,4-,5-,6?/m0/s1
InChIKeyGIZGOKXWZGVMPS-QRXFDPRISA-N
XLogP-4.76
TPSA218.76 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 5-4.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
methane;phosphane;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 121334059
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamate
CID 171149399
1,2,3-trihydroxy-3-silylpropane-1-sulfonic acid
CID 174587094
1,2,3-trihydroxy-3-[4-(1,2,3-trihydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid
CID 90765771
2-oxo-1-(trihydroxy-λ4-sulfanyl)ethanesulfonic acid
CID 57076768
3-[deuterio-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]propane-1-sulfonic acid
CID 141059913
1-oxobutane-2,3-disulfonic acid
CID 87428047
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid?
The IUPAC name of (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid (CID 87236956) is (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid.
What is the SMILES notation for (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid?
The canonical SMILES for (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid is O=C[C@H](NS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)C(O)S(=O)(=O)O.
What is the InChIKey of (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid?
The InChIKey is GIZGOKXWZGVMPS-QRXFDPRISA-N. The full InChI is InChI=1S/C6H13NO11S2/c8-1-2(7-20(16,17)18)3(9)4(10)5(11)6(12)19(13,14)15/h1-7,9-12H,(H,13,14,15)(H,16,17,18)/t2-,3+,4-,5-,6?/m0/s1.
What are the key properties of (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid?
(2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid has a molecular weight of 339.30 g/mol, XLogP of -4.76, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-1,2,3,4-tetrahydroxy-6-oxo-5-(sulfoamino)hexane-1-sulfonic acid is sourced from PubChem (CID 87236956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).