[[(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

C20H23ClN4O9P2 — CID 167337608

About [[(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

[[(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 (PubChem CID 167337608) has the molecular formula C20H23ClN4O9P2 and a molecular weight of 560.82 g/mol. Its IUPAC name is [[(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.

Molecular Properties

• Compound Name: [[(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
• PubChem CID: 167337608
• Molecular Formula: C20H23ClN4O9P2
• Molecular Weight: 560.82 g/mol
• Exact Mass: 560.06
• IUPAC Name: [[(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
• SMILES: O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4Cc5ccccc5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H23ClN4O9P2/c21-16-5-13(24-7-11-3-1-2-4-12(11)8-24)20-22-6-14(25(20)23-16)19-18(27)17(26)15(34-19)9-33-36(31,32)10-35(28,29)30/h1-6,15,17-19,26-27H,7-10H2,(H,31,32)(H2,28,29,30)/t15-,17-,18-,19+/m1/s1
• InChIKey: WSAODBTXWAYJDQ-OWYHZJEWSA-N
• XLogP: 1.40
• TPSA: 187.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.82
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(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?

The IUPAC name of [[(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) is [[(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.

What is the SMILES notation for [[(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?

The canonical SMILES for [[(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 is O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(N4Cc5ccccc5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(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?

The InChIKey is WSAODBTXWAYJDQ-OWYHZJEWSA-N. The full InChI is InChI=1S/C20H23ClN4O9P2/c21-16-5-13(24-7-11-3-1-2-4-12(11)8-24)20-22-6-14(25(20)23-16)19-18(27)17(26)15(34-19)9-33-36(31,32)10-35(28,29)30/h1-6,15,17-19,26-27H,7-10H2,(H,31,32)(H2,28,29,30)/t15-,17-,18-,19+/m1/s1.

What are the key properties of [[(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?

[[(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 has a molecular weight of 560.82 g/mol, XLogP of 1.40, 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-[6-chloro-8-(1,3-dihydroisoindol-2-yl)imidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167337608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).