(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate

C9H17NO7S — CID 7200753

IUPAC(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1
InChIInChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3-,4-,5-,6+,7+,8-/m0/s1
InChIKeyJEPVUMTVFPQKQE-OERFOPOVSA-N
MW283.30 g/mol
LogP-5.82
Rot. Bonds6

About (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate

(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7200753) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7200753
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1
InChIInChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3-,4-,5-,6+,7+,8-/m0/s1
InChIKeyJEPVUMTVFPQKQE-OERFOPOVSA-N
XLogP-5.82
TPSA157.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.30
LogP ≤ 5-5.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
CID 23618074
CID 23618074
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
4,5,6,7,8-pentahydroxy-2-oxooctanoate
CID 22706768
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
azanium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 71587380

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 7200753) is (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate is O=C([O-])[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)[NH2+]1.
What is the InChIKey of (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is JEPVUMTVFPQKQE-OERFOPOVSA-N. The full InChI is InChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3-,4-,5-,6+,7+,8-/m0/s1.
What are the key properties of (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 283.30 g/mol, XLogP of -5.82, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(1R,2R,3S,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7200753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).