(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C21H28N4O8S — CID 24853818

About (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 24853818) has the molecular formula C21H28N4O8S and a molecular weight of 496.54 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 24853818
• Molecular Formula: C21H28N4O8S
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.16
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCc2cn(Cc3ccccc3)nn2)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C21H28N4O8S/c1-12(27)22-17-15(28)7-21(20(31)32,33-19(17)18(30)16(29)10-26)34-11-14-9-25(24-23-14)8-13-5-3-2-4-6-13/h2-6,9,15-19,26,28-30H,7-8,10-11H2,1H3,(H,22,27)(H,31,32)/t15-,16+,17+,18+,19+,21-/m0/s1
• InChIKey: PUCIJFGPZSJGNW-JSNLTNBWSA-N
• XLogP: -1.29
• TPSA: 187.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 24853818) is (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCc2cn(Cc3ccccc3)nn2)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is PUCIJFGPZSJGNW-JSNLTNBWSA-N. The full InChI is InChI=1S/C21H28N4O8S/c1-12(27)22-17-15(28)7-21(20(31)32,33-19(17)18(30)16(29)10-26)34-11-14-9-25(24-23-14)8-13-5-3-2-4-6-13/h2-6,9,15-19,26,28-30H,7-8,10-11H2,1H3,(H,22,27)(H,31,32)/t15-,16+,17+,18+,19+,21-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 496.54 g/mol, XLogP of -1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 24853818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).