2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid

C10H17NO7S — CID 123884490

IUPAC2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)N1
InChIInChI=1S/C10H17NO7S/c12-1-4-5(13)6(14)7(15)8(18-4)9-11-3(2-19-9)10(16)17/h3-9,11-15H,1-2H2,(H,16,17)/t3?,4-,5+,6+,7-,8?,9?/m1/s1
InChIKeyKGUWPVIHIWKEQH-ZBBFDKDMSA-N
MW295.31 g/mol
LogP-3.06
Rot. Bonds3

About 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid

2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 123884490) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID123884490
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)N1
InChIInChI=1S/C10H17NO7S/c12-1-4-5(13)6(14)7(15)8(18-4)9-11-3(2-19-9)10(16)17/h3-9,11-15H,1-2H2,(H,16,17)/t3?,4-,5+,6+,7-,8?,9?/m1/s1
InChIKeyKGUWPVIHIWKEQH-ZBBFDKDMSA-N
XLogP-3.06
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.31
LogP ≤ 5-3.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 123884490) is 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)N1.
What is the InChIKey of 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KGUWPVIHIWKEQH-ZBBFDKDMSA-N. The full InChI is InChI=1S/C10H17NO7S/c12-1-4-5(13)6(14)7(15)8(18-4)9-11-3(2-19-9)10(16)17/h3-9,11-15H,1-2H2,(H,16,17)/t3?,4-,5+,6+,7-,8?,9?/m1/s1.
What are the key properties of 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of -3.06, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 123884490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).