[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C41H51Cl2FN8O18P4 — CID 158457674

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 158457674) has the molecular formula C41H51Cl2FN8O18P4 and a molecular weight of 1157.70 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 158457674
• Molecular Formula: C41H51Cl2FN8O18P4
• Molecular Weight: 1157.70 g/mol
• Exact Mass: 1156.16
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F.Cc1ccc([C@H](C)Nc2cc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C21H27ClN4O9P2.C20H24ClFN4O9P2/c1-11-3-5-13(6-4-11)12(2)24-15-7-17(22)25-20-14(15)8-23-26(20)21-19(28)18(27)16(35-21)9-34-37(32,33)10-36(29,30)31;1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h3-8,12,16,18-19,21,27-28H,9-10H2,1-2H3,(H,24,25)(H,32,33)(H2,29,30,31);2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t12-,16+,18+,19+,21+;10-,15+,17+,18+,20+/m00/s1
• InChIKey: HETSWRTXJAPGDK-BVXHINSGSA-N
• XLogP: 4.88
• TPSA: 392.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 158457674) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1F.Cc1ccc([C@H](C)Nc2cc(Cl)nc3c2cnn3[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is HETSWRTXJAPGDK-BVXHINSGSA-N. The full InChI is InChI=1S/C21H27ClN4O9P2.C20H24ClFN4O9P2/c1-11-3-5-13(6-4-11)12(2)24-15-7-17(22)25-20-14(15)8-23-26(20)21-19(28)18(27)16(35-21)9-34-37(32,33)10-36(29,30)31;1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h3-8,12,16,18-19,21,27-28H,9-10H2,1-2H3,(H,24,25)(H,32,33)(H2,29,30,31);2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t12-,16+,18+,19+,21+;10-,15+,17+,18+,20+/m00/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 1157.70 g/mol, XLogP of 4.88, 18 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 158457674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).