S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

C18H26FN4O7PS — CID 58519544

About S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate (PubChem CID 58519544) has the molecular formula C18H26FN4O7PS and a molecular weight of 492.47 g/mol. Its IUPAC name is S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
• PubChem CID: 58519544
• Molecular Formula: C18H26FN4O7PS
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.12
• IUPAC Name: S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
• SMILES: CC(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c2N=CCC3=O)[C@@H](F)C1(C)O)N(C)C
• InChI: InChI=1S/C18H26FN4O7PS/c1-11(24)32-8-7-28-31(27,22(3)4)29-9-13-18(2,26)15(19)17(30-13)23-10-21-14-12(25)5-6-20-16(14)23/h6,10,13,15,17,26H,5,7-9H2,1-4H3/t13-,15-,17-,18?,31?/m1/s1
• InChIKey: GAEQMTZZPMVTCZ-SQWXAMAUSA-N
• XLogP: 2.14
• TPSA: 132.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?

The IUPAC name of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate (CID 58519544) is S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate.

What is the SMILES notation for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?

The canonical SMILES for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate is CC(=O)SCCOP(=O)(OC[C@H]1O[C@@H](n2cnc3c2N=CCC3=O)[C@@H](F)C1(C)O)N(C)C.

What is the InChIKey of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?

The InChIKey is GAEQMTZZPMVTCZ-SQWXAMAUSA-N. The full InChI is InChI=1S/C18H26FN4O7PS/c1-11(24)32-8-7-28-31(27,22(3)4)29-9-13-18(2,26)15(19)17(30-13)23-10-21-14-12(25)5-6-20-16(14)23/h6,10,13,15,17,26H,5,7-9H2,1-4H3/t13-,15-,17-,18?,31?/m1/s1.

What are the key properties of S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate?

S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate has a molecular weight of 492.47 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[dimethylamino-[[(2R,4S,5R)-4-fluoro-3-hydroxy-3-methyl-5-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 58519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).