[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid

C21H26ClFN4O9P2 — CID 165176252

IUPAC[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1cc(Cl)nn2c([C@@H]3O[C@]3(O)[C@@H](O)[C@H](C)COP(=O)(O)CP(=O)(O)O)cnc12)c1ccccc1F
InChIInChI=1S/C21H26ClFN4O9P2/c1-11(9-35-38(33,34)10-37(30,31)32)18(28)21(29)19(36-21)16-8-24-20-15(7-17(22)26-27(16)20)25-12(2)13-5-3-4-6-14(13)23/h3-8,11-12,18-19,25,28-29H,9-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,12+,18+,19+,21-/m1/s1
InChIKeyZDGBGRNZEDHNTH-GKWOECHCSA-N
MW594.86 g/mol
LogP2.79
Rot. Bonds11

About [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 165176252) has the molecular formula C21H26ClFN4O9P2 and a molecular weight of 594.86 g/mol. Its IUPAC name is [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID165176252
Molecular FormulaC21H26ClFN4O9P2
Molecular Weight594.86 g/mol
Exact Mass594.08
IUPAC Name[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESC[C@H](Nc1cc(Cl)nn2c([C@@H]3O[C@]3(O)[C@@H](O)[C@H](C)COP(=O)(O)CP(=O)(O)O)cnc12)c1ccccc1F
InChIInChI=1S/C21H26ClFN4O9P2/c1-11(9-35-38(33,34)10-37(30,31)32)18(28)21(29)19(36-21)16-8-24-20-15(7-17(22)26-27(16)20)25-12(2)13-5-3-4-6-14(13)23/h3-8,11-12,18-19,25,28-29H,9-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,12+,18+,19+,21-/m1/s1
InChIKeyZDGBGRNZEDHNTH-GKWOECHCSA-N
XLogP2.79
TPSA199.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.86
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Related Compounds

[[(2R,3S,4R,5S)-5-[6-chloro-8-[[(1S)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337552
[[(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
[[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
[[(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,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
[[5-[2-chloro-4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 164804970
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
3-chloro-N-[1-(2-fluorophenyl)ethyl]pyridin-4-amine
CID 79838916
[[(2R,3S,4R,5S)-5-[6-chloro-8-(1,3-dihydroisoindol-2-yl)imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167337608
[[(2R,3S,4R)-5-(6-chloro-8-cyclopentyloxyimidazo[1,2-b]pyridazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 165176223
[[[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-(2-fluorophenyl)ethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-hydroxyphosphoryl]methylphosphonic acid
CID 156682153
(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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 165176252) is [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid is C[C@H](Nc1cc(Cl)nn2c([C@@H]3O[C@]3(O)[C@@H](O)[C@H](C)COP(=O)(O)CP(=O)(O)O)cnc12)c1ccccc1F.
What is the InChIKey of [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ZDGBGRNZEDHNTH-GKWOECHCSA-N. The full InChI is InChI=1S/C21H26ClFN4O9P2/c1-11(9-35-38(33,34)10-37(30,31)32)18(28)21(29)19(36-21)16-8-24-20-15(7-17(22)26-27(16)20)25-12(2)13-5-3-4-6-14(13)23/h3-8,11-12,18-19,25,28-29H,9-10H2,1-2H3,(H,33,34)(H2,30,31,32)/t11-,12+,18+,19+,21-/m1/s1.
What are the key properties of [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 594.86 g/mol, XLogP of 2.79, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S)-3-[(2R,3S)-3-[6-chloro-8-[[(1S)-1-(2-fluorophenyl)ethyl]amino]imidazo[1,2-b]pyridazin-3-yl]-2-hydroxyoxiran-2-yl]-3-hydroxy-2-methylpropoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 165176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).