[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate

C5H10O8S — CID 87521956

IUPAC[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
SMILESO=C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4-,5+/m1/s1
InChIKeyFLWSGDLRFPYUMF-WDCZJNDASA-N
MW230.19 g/mol
LogP-2.91
Rot. Bonds6

About [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate

[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate (PubChem CID 87521956) has the molecular formula C5H10O8S and a molecular weight of 230.19 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
PubChem CID87521956
Molecular FormulaC5H10O8S
Molecular Weight230.19 g/mol
Exact Mass230.01
IUPAC Name[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
SMILESO=C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4-,5+/m1/s1
InChIKeyFLWSGDLRFPYUMF-WDCZJNDASA-N
XLogP-2.91
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate
CID 129202505
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate (CID 87521956) is [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate is O=C[C@@H](OS(=O)(=O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate?
The InChIKey is FLWSGDLRFPYUMF-WDCZJNDASA-N. The full InChI is InChI=1S/C5H10O8S/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4-,5+/m1/s1.
What are the key properties of [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate?
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate has a molecular weight of 230.19 g/mol, XLogP of -2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate is sourced from PubChem (CID 87521956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).