[(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C14H15ClFN4O7PS — CID 159003631

About [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 159003631) has the molecular formula C14H15ClFN4O7PS and a molecular weight of 468.79 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 159003631
• Molecular Formula: C14H15ClFN4O7PS
• Molecular Weight: 468.79 g/mol
• Exact Mass: 468.01
• IUPAC Name: [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@@H]2F)c1N
• InChI: InChI=1S/C14H15ClFN4O7PS/c15-12-7(3-17)10(18)6-1-2-20(13(6)19-12)14-9(16)11(21)8(27-14)4-29(25,26)5-28(22,23)24/h1-2,8-9,11,14,21H,4-5H2,(H2,18,19)(H2,22,23,24)/t8-,9+,11-,14-/m1/s1
• InChIKey: JRQMSXRVYOLHDB-SZRLZVLASA-N
• XLogP: 0.29
• TPSA: 188.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.79
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 159003631) is [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is N#Cc1c(Cl)nc2c(ccn2[C@@H]2O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@@H]2F)c1N.

What is the InChIKey of [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is JRQMSXRVYOLHDB-SZRLZVLASA-N. The full InChI is InChI=1S/C14H15ClFN4O7PS/c15-12-7(3-17)10(18)6-1-2-20(13(6)19-12)14-9(16)11(21)8(27-14)4-29(25,26)5-28(22,23)24/h1-2,8-9,11,14,21H,4-5H2,(H2,18,19)(H2,22,23,24)/t8-,9+,11-,14-/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 468.79 g/mol, XLogP of 0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-(4-amino-6-chloro-5-cyanopyrrolo[2,3-b]pyridin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 159003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).