S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C23H31N2O10PS — CID 160870222

About S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 160870222) has the molecular formula C23H31N2O10PS and a molecular weight of 558.55 g/mol. Its IUPAC name is S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 160870222
• Molecular Formula: C23H31N2O10PS
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.14
• IUPAC Name: S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccccc3)C(O)[C@H]2O)c1O
• InChI: InChI=1S/C23H31N2O10PS/c1-14(26)17-20(29)25(13-24-17)21-19(28)18(27)16(34-21)12-33-36(31,35-15-8-6-5-7-9-15)32-10-11-37-22(30)23(2,3)4/h5-9,13,16,18-19,21,27-29H,10-12H2,1-4H3/t16-,18?,19-,21-,36?/m1/s1
• InChIKey: ZSQKZCSOTMIFTR-AAYPZGTQSA-N
• XLogP: 2.94
• TPSA: 166.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 160870222) is S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)Oc3ccccc3)C(O)[C@H]2O)c1O.

What is the InChIKey of S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is ZSQKZCSOTMIFTR-AAYPZGTQSA-N. The full InChI is InChI=1S/C23H31N2O10PS/c1-14(26)17-20(29)25(13-24-17)21-19(28)18(27)16(34-21)12-33-36(31,35-15-8-6-5-7-9-15)32-10-11-37-22(30)23(2,3)4/h5-9,13,16,18-19,21,27-29H,10-12H2,1-4H3/t16-,18?,19-,21-,36?/m1/s1.

What are the key properties of S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 558.55 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,4R,5R)-5-(4-acetyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 160870222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).