[[(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

C20H23ClFN7O8P2 — CID 174229345

IUPAC[[(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
SMILESCC(Nc1cc(Cl)nc2c1cnn2C1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](N=[N+]=[N-])[C@H]1O)c1ccccc1F
InChIInChI=1S/C20H23ClFN7O8P2/c1-10(11-4-2-3-5-13(11)22)25-14-6-16(21)26-19-12(14)7-24-29(19)20-18(30)17(27-28-23)15(37-20)8-36-39(34,35)9-38(31,32)33/h2-7,10,15,17-18,20,30H,8-9H2,1H3,(H,25,26)(H,34,35)(H2,31,32,33)/t10?,15-,17-,18-,20?/m1/s1
InChIKeyYCXJOKNZOSYIMM-UYGQMMSSSA-N
MW605.84 g/mol
LogP3.67
Rot. Bonds10

About [[(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

[[(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 (PubChem CID 174229345) has the molecular formula C20H23ClFN7O8P2 and a molecular weight of 605.84 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID174229345
Molecular FormulaC20H23ClFN7O8P2
Molecular Weight605.84 g/mol
Exact Mass605.08
IUPAC Name[[(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
SMILESCC(Nc1cc(Cl)nc2c1cnn2C1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](N=[N+]=[N-])[C@H]1O)c1ccccc1F
InChIInChI=1S/C20H23ClFN7O8P2/c1-10(11-4-2-3-5-13(11)22)25-14-6-16(21)26-19-12(14)7-24-29(19)20-18(30)17(27-28-23)15(37-20)8-36-39(34,35)9-38(31,32)33/h2-7,10,15,17-18,20,30H,8-9H2,1H3,(H,25,26)(H,34,35)(H2,31,32,33)/t10?,15-,17-,18-,20?/m1/s1
InChIKeyYCXJOKNZOSYIMM-UYGQMMSSSA-N
XLogP3.67
TPSA225.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.84
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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-[[(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
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,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,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
[[(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)-5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 174229536
[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,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
[[(2R,3S,4R,5S)-5-[2-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155211977
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CC(Nc1cc(Cl)nc2c1cnn2C1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](N=[N+]=[N-])[C@H]1O)c1ccccc1F.
What is the InChIKey of [[(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?
The InChIKey is YCXJOKNZOSYIMM-UYGQMMSSSA-N. The full InChI is InChI=1S/C20H23ClFN7O8P2/c1-10(11-4-2-3-5-13(11)22)25-14-6-16(21)26-19-12(14)7-24-29(19)20-18(30)17(27-28-23)15(37-20)8-36-39(34,35)9-38(31,32)33/h2-7,10,15,17-18,20,30H,8-9H2,1H3,(H,25,26)(H,34,35)(H2,31,32,33)/t10?,15-,17-,18-,20?/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 605.84 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 174229345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).