(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid

C7H12O7S — CID 57238682

IUPAC(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7S/c8-1-2-3(9)4(10)5(11)7(15,14-2)6(12)13/h2-5,8-11,15H,1H2,(H,12,13)/t2-,3-,4+,5-,7+/m1/s1
InChIKeyPRJXBMFSCKKSOP-IQKRMLQVSA-N
MW240.23 g/mol
LogP-2.83
Rot. Bonds2

About (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid (PubChem CID 57238682) has the molecular formula C7H12O7S and a molecular weight of 240.23 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
PubChem CID57238682
Molecular FormulaC7H12O7S
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid
SMILESO=C(O)[C@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C7H12O7S/c8-1-2-3(9)4(10)5(11)7(15,14-2)6(12)13/h2-5,8-11,15H,1H2,(H,12,13)/t2-,3-,4+,5-,7+/m1/s1
InChIKeyPRJXBMFSCKKSOP-IQKRMLQVSA-N
XLogP-2.83
TPSA127.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.23
LogP ≤ 5-2.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-2-yl]ethanone
CID 141355498
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(3R,4S,5S,6R)-2-ethoxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 121362213
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
(3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-sulfonic acid
CID 166033866
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
1-[(3R,4S,5R,6R)-2-bromo-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuterioethanone
CID 153298032
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid (CID 57238682) is (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid is O=C(O)[C@]1(S)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid?
The InChIKey is PRJXBMFSCKKSOP-IQKRMLQVSA-N. The full InChI is InChI=1S/C7H12O7S/c8-1-2-3(9)4(10)5(11)7(15,14-2)6(12)13/h2-5,8-11,15H,1H2,(H,12,13)/t2-,3-,4+,5-,7+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid?
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid has a molecular weight of 240.23 g/mol, XLogP of -2.83, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-sulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 57238682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).