[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H24ClF5N4O9P2S — CID 164776425

About [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164776425) has the molecular formula C20H24ClF5N4O9P2S and a molecular weight of 688.89 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 164776425
• Molecular Formula: C20H24ClF5N4O9P2S
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.03
• IUPAC Name: [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]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)C1O)c1cccc(S(F)(F)(F)(F)F)c1
• InChI: InChI=1S/C20H24ClF5N4O9P2S/c1-10(11-3-2-4-12(5-11)42(22,23,24,25)26)28-14-6-16(21)29-19-13(14)7-27-30(19)20-18(32)17(31)15(39-20)8-38-41(36,37)9-40(33,34)35/h2-7,10,15,17-18,20,31-32H,8-9H2,1H3,(H,28,29)(H,36,37)(H2,33,34,35)/t10-,15+,17-,18?,20+/m0/s1
• InChIKey: ROJQDQRIEKAIEJ-RWEAWHNBSA-N
• XLogP: 4.87
• TPSA: 196.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164776425) is [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]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,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]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)C1O)c1cccc(S(F)(F)(F)(F)F)c1.

What is the InChIKey of [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is ROJQDQRIEKAIEJ-RWEAWHNBSA-N. The full InChI is InChI=1S/C20H24ClF5N4O9P2S/c1-10(11-3-2-4-12(5-11)42(22,23,24,25)26)28-14-6-16(21)29-19-13(14)7-27-30(19)20-18(32)17(31)15(39-20)8-38-41(36,37)9-40(33,34)35/h2-7,10,15,17-18,20,31-32H,8-9H2,1H3,(H,28,29)(H,36,37)(H2,33,34,35)/t10-,15+,17-,18?,20+/m0/s1.

What are the key properties of [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 688.89 g/mol, XLogP of 4.87, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-[6-chloro-4-[[(1S)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 164776425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).