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

C20H23ClF6N4O9P2S — CID 164776433

IUPAC[[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C20H23ClF6N4O9P2S/c1-9(11-3-2-10(4-13(11)22)43(23,24,25,26)27)29-14-5-16(21)30-19-12(14)6-28-31(19)20-18(33)17(32)15(40-20)7-39-42(37,38)8-41(34,35)36/h2-6,9,15,17-18,20,32-33H,7-8H2,1H3,(H,29,30)(H,37,38)(H2,34,35,36)/t9-,15-,17+,18?,20-/m1/s1
InChIKeyXAGJLTIHVWOLTB-NNCLNOKFSA-N
MW706.88 g/mol
LogP5.01
Rot. Bonds10

About [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 164776433) has the molecular formula C20H23ClF6N4O9P2S and a molecular weight of 706.88 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID164776433
Molecular FormulaC20H23ClF6N4O9P2S
Molecular Weight706.88 g/mol
Exact Mass706.03
IUPAC Name[[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@H](O)C1O)c1ccc(S(F)(F)(F)(F)F)cc1F
InChIInChI=1S/C20H23ClF6N4O9P2S/c1-9(11-3-2-10(4-13(11)22)43(23,24,25,26)27)29-14-5-16(21)30-19-12(14)6-28-31(19)20-18(33)17(32)15(40-20)7-39-42(37,38)8-41(34,35)36/h2-6,9,15,17-18,20,32-33H,7-8H2,1H3,(H,29,30)(H,37,38)(H2,34,35,36)/t9-,15-,17+,18?,20-/m1/s1
InChIKeyXAGJLTIHVWOLTB-NNCLNOKFSA-N
XLogP5.01
TPSA196.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146681259
[[(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
(2R,3R,4S,5R)-2-[6-chloro-4-[[(1S)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162366651
[[(2S,3S,4R)-3-azido-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 174229345
[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164776447
aminooxy-[[(2R,3S,4R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 171471701
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146444659
[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206014
[[(2R,3S,4R,5R)-5-[6-chloro-5-cyano-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 158428206
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 153359041
[[(2R,4S,5R)-5-[6-chloro-4-[[(1S)-1-phenylethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,3,4-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155444410
[2-[[(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]-1-methoxypropan-2-yl]phosphonic acid
CID 160960089

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]amino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 164776433) is [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(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)c1ccc(S(F)(F)(F)(F)F)cc1F.
What is the InChIKey of [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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 XAGJLTIHVWOLTB-NNCLNOKFSA-N. The full InChI is InChI=1S/C20H23ClF6N4O9P2S/c1-9(11-3-2-10(4-13(11)22)43(23,24,25,26)27)29-14-5-16(21)30-19-12(14)6-28-31(19)20-18(33)17(32)15(40-20)7-39-42(37,38)8-41(34,35)36/h2-6,9,15,17-18,20,32-33H,7-8H2,1H3,(H,29,30)(H,37,38)(H2,34,35,36)/t9-,15-,17+,18?,20-/m1/s1.
What are the key properties of [[(2R,3R,5R)-5-[6-chloro-4-[[(1R)-1-[2-fluoro-4-(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-[[(1R)-1-[2-fluoro-4-(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 706.88 g/mol, XLogP of 5.01, 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-[[(1R)-1-[2-fluoro-4-(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 164776433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).