[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H23ClN4O9P2 — CID 167337556

IUPAC[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4CC5CC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H23ClN4O9P2/c18-13-2-10(21-4-8-1-9(8)5-21)17-19-3-11(22(17)20-13)16-15(24)14(23)12(31-16)6-30-33(28,29)7-32(25,26)27/h2-3,8-9,12,14-16,23-24H,1,4-7H2,(H,28,29)(H2,25,26,27)/t8?,9?,12-,14-,15-,16+/m1/s1
InChIKeyWVJOMCRPWRBTOX-HYXCAOCXSA-N
MW524.79 g/mol
LogP0.34
Rot. Bonds7

About [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167337556) has the molecular formula C17H23ClN4O9P2 and a molecular weight of 524.79 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID167337556
Molecular FormulaC17H23ClN4O9P2
Molecular Weight524.79 g/mol
Exact Mass524.06
IUPAC Name[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4CC5CC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H23ClN4O9P2/c18-13-2-10(21-4-8-1-9(8)5-21)17-19-3-11(22(17)20-13)16-15(24)14(23)12(31-16)6-30-33(28,29)7-32(25,26)27/h2-3,8-9,12,14-16,23-24H,1,4-7H2,(H,28,29)(H2,25,26,27)/t8?,9?,12-,14-,15-,16+/m1/s1
InChIKeyWVJOMCRPWRBTOX-HYXCAOCXSA-N
XLogP0.34
TPSA187.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167337556) is [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4CC5CC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is WVJOMCRPWRBTOX-HYXCAOCXSA-N. The full InChI is InChI=1S/C17H23ClN4O9P2/c18-13-2-10(21-4-8-1-9(8)5-21)17-19-3-11(22(17)20-13)16-15(24)14(23)12(31-16)6-30-33(28,29)7-32(25,26)27/h2-3,8-9,12,14-16,23-24H,1,4-7H2,(H,28,29)(H2,25,26,27)/t8?,9?,12-,14-,15-,16+/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 524.79 g/mol, XLogP of 0.34, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-5-[8-(3-azabicyclo[3.1.0]hexan-3-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).