(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C9H16O8S — CID 168824009

IUPAC(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(S)CC(O)[C@@H](O)C([C@H](O)C(O)CO)O1
InChIInChI=1S/C9H16O8S/c10-2-4(12)6(14)7-5(13)3(11)1-9(18,17-7)8(15)16/h3-7,10-14,18H,1-2H2,(H,15,16)/t3?,4?,5-,6-,7?,9+/m1/s1
InChIKeyZVXJJPPINUOOJZ-JLMVBLEASA-N
MW284.29 g/mol
LogP-3.08
Rot. Bonds4

About (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 168824009) has the molecular formula C9H16O8S and a molecular weight of 284.29 g/mol. Its IUPAC name is (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID168824009
Molecular FormulaC9H16O8S
Molecular Weight284.29 g/mol
Exact Mass284.06
IUPAC Name(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)[C@@]1(S)CC(O)[C@@H](O)C([C@H](O)C(O)CO)O1
InChIInChI=1S/C9H16O8S/c10-2-4(12)6(14)7-5(13)3(11)1-9(18,17-7)8(15)16/h3-7,10-14,18H,1-2H2,(H,15,16)/t3?,4?,5-,6-,7?,9+/m1/s1
InChIKeyZVXJJPPINUOOJZ-JLMVBLEASA-N
XLogP-3.08
TPSA147.68 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.29
LogP ≤ 5-3.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158770654
(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 91846187
(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(2S,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91858693
(2R,4R,5R)-6-[(2R)-1,2-dihydroxy-3-(methylamino)propyl]-4,5-dihydroxy-2-methoxyoxane-2-carboxylic acid
CID 121313131
(2R,4R,5R)-2,4-dihydroxy-5-(3-hydroxy-2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2,4-dihydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160705303
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-4-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91858023
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 168824009) is (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(O)[C@@]1(S)CC(O)[C@@H](O)C([C@H](O)C(O)CO)O1.
What is the InChIKey of (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is ZVXJJPPINUOOJZ-JLMVBLEASA-N. The full InChI is InChI=1S/C9H16O8S/c10-2-4(12)6(14)7-5(13)3(11)1-9(18,17-7)8(15)16/h3-7,10-14,18H,1-2H2,(H,15,16)/t3?,4?,5-,6-,7?,9+/m1/s1.
What are the key properties of (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 284.29 g/mol, XLogP of -3.08, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 168824009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).