[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C19H27ClN4O9P2 — CID 167337610

IUPAC[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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(N4CC5CCCC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27ClN4O9P2/c20-15-4-12(23-6-10-2-1-3-11(10)7-23)19-21-5-13(24(19)22-15)18-17(26)16(25)14(33-18)8-32-35(30,31)9-34(27,28)29/h4-5,10-11,14,16-18,25-26H,1-3,6-9H2,(H,30,31)(H2,27,28,29)/t10?,11?,14-,16-,17-,18+/m1/s1
InChIKeyCFTLJOVFQLRXEE-KLJRHFIGSA-N
MW552.85 g/mol
LogP1.12
Rot. Bonds7

About [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167337610) has the molecular formula C19H27ClN4O9P2 and a molecular weight of 552.85 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID167337610
Molecular FormulaC19H27ClN4O9P2
Molecular Weight552.85 g/mol
Exact Mass552.09
IUPAC Name[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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(N4CC5CCCC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H27ClN4O9P2/c20-15-4-12(23-6-10-2-1-3-11(10)7-23)19-21-5-13(24(19)22-15)18-17(26)16(25)14(33-18)8-32-35(30,31)9-34(27,28)29/h4-5,10-11,14,16-18,25-26H,1-3,6-9H2,(H,30,31)(H2,27,28,29)/t10?,11?,14-,16-,17-,18+/m1/s1
InChIKeyCFTLJOVFQLRXEE-KLJRHFIGSA-N
XLogP1.12
TPSA187.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.85
LogP ≤ 51.12
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 167337610) is [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-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(N4CC5CCCC5C4)cc(Cl)nn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is CFTLJOVFQLRXEE-KLJRHFIGSA-N. The full InChI is InChI=1S/C19H27ClN4O9P2/c20-15-4-12(23-6-10-2-1-3-11(10)7-23)19-21-5-13(24(19)22-15)18-17(26)16(25)14(33-18)8-32-35(30,31)9-34(27,28)29/h4-5,10-11,14,16-18,25-26H,1-3,6-9H2,(H,30,31)(H2,27,28,29)/t10?,11?,14-,16-,17-,18+/m1/s1.
What are the key properties of [[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5S)-5-[8-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 552.85 g/mol, XLogP of 1.12, 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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chloroimidazo[1,2-b]pyridazin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167337610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).