[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate

C8H15NO9S — CID 87496728

IUPAC[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
SMILESCC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO
InChIInChI=1S/C8H15NO9S/c1-3(11)6(13)5(9)7(14)8(4(12)2-10)18-19(15,16)17/h4-5,7-8,10,12,14H,2,9H2,1H3,(H,15,16,17)/t4-,5+,7-,8+/m1/s1
InChIKeyAFGHJKUWPJOQGK-ROHCDXGRSA-N
MW301.27 g/mol
LogP-3.63
Rot. Bonds8

About [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate

[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate (PubChem CID 87496728) has the molecular formula C8H15NO9S and a molecular weight of 301.27 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
PubChem CID87496728
Molecular FormulaC8H15NO9S
Molecular Weight301.27 g/mol
Exact Mass301.05
IUPAC Name[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
SMILESCC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO
InChIInChI=1S/C8H15NO9S/c1-3(11)6(13)5(9)7(14)8(4(12)2-10)18-19(15,16)17/h4-5,7-8,10,12,14H,2,9H2,1H3,(H,15,16,17)/t4-,5+,7-,8+/m1/s1
InChIKeyAFGHJKUWPJOQGK-ROHCDXGRSA-N
XLogP-3.63
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-3.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

(4R,5R,6R,7R)-4-amino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 22816133
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
[(2R,3S,4R,5R)-5-amino-1,2,3-trihydroxy-6,7-dioxooctan-4-yl] 2-methylprop-2-enoate
CID 87428118
(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
CID 87113894
[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818
[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505816
(3R,4R,5S,6R)-3-amino-4,5,6,7-tetrahydroxyheptan-2-one
CID 22797763
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
CID 90098083
(6R,7R,8S,9R)-6-amino-7,8,9,10-tetrahydroxydecane-4,5-dione
CID 87436465

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate (CID 87496728) is [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate is CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate?
The InChIKey is AFGHJKUWPJOQGK-ROHCDXGRSA-N. The full InChI is InChI=1S/C8H15NO9S/c1-3(11)6(13)5(9)7(14)8(4(12)2-10)18-19(15,16)17/h4-5,7-8,10,12,14H,2,9H2,1H3,(H,15,16,17)/t4-,5+,7-,8+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate has a molecular weight of 301.27 g/mol, XLogP of -3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate is sourced from PubChem (CID 87496728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).