4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid

C128H121Cl6N36O30P7 — CID 159596314

About 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid

4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid (PubChem CID 159596314) has the molecular formula C128H121Cl6N36O30P7 and a molecular weight of 3073.13 g/mol. Its IUPAC name is 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
• PubChem CID: 159596314
• Molecular Formula: C128H121Cl6N36O30P7
• Molecular Weight: 3073.13 g/mol
• Exact Mass: 3068.53
• IUPAC Name: 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
• SMILES: O=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4ccnc4)CC3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(CCCCP(=O)(O)n3ccnc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3ccnc3)n(CCOc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C22H19ClN6O7P2.C22H24ClN6O5P.C22H18ClN6O5P.C22H18ClN6O4P.C20H20ClN6O5P.C20H22ClN6O4P/c23-16-3-5-17(6-4-16)35-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)37(31,32)36-38(33,34)28-10-9-24-14-28;2*23-16-3-7-17(8-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-5-18(6-2-15)34-35(31,32)28-10-9-24-14-28;23-16-3-5-17(6-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)34(31,32)28-10-9-24-14-28;21-14-1-3-15(4-2-14)31-8-7-27-17-18(23-11-24-20(17)28)25-19(27)16-9-13(16)10-32-33(29,30)26-6-5-22-12-26;21-15-4-6-16(7-5-15)31-11-10-27-17(25-19-18(27)20(28)24-13-23-19)3-1-2-12-32(29,30)26-9-8-22-14-26/h1-10,13-14H,11-12H2,(H,31,32)(H,33,34)(H,25,26,30);3-4,7-10,13-15,18H,1-2,5-6,11-12H2,(H,31,32)(H,25,26,30);1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30);1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30);1-6,11-13,16H,7-10H2,(H,29,30)(H,23,24,28);4-9,13-14H,1-3,10-12H2,(H,29,30)(H,23,24,28)/t;;;;13-,16+;/m....1./s1
• InChIKey: MKWTZXLFRGPRCC-XTSCOPAZSA-N
• XLogP: 19.67
• TPSA: 841.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 53
• Rotatable Bonds: 51
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3073.13
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?

The IUPAC name of 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid (CID 159596314) is 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid.

What is the SMILES notation for 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?

The canonical SMILES for 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4ccnc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4ccnc4)CC3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(CCCCP(=O)(O)n3ccnc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3ccnc3)n(CCOc3ccc(Cl)cc3)c12.

What is the InChIKey of 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?

The InChIKey is MKWTZXLFRGPRCC-XTSCOPAZSA-N. The full InChI is InChI=1S/C22H19ClN6O7P2.C22H24ClN6O5P.C22H18ClN6O5P.C22H18ClN6O4P.C20H20ClN6O5P.C20H22ClN6O4P/c23-16-3-5-17(6-4-16)35-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)37(31,32)36-38(33,34)28-10-9-24-14-28;2*23-16-3-7-17(8-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-5-18(6-2-15)34-35(31,32)28-10-9-24-14-28;23-16-3-5-17(6-4-16)33-12-11-29-19-20(25-13-26-22(19)30)27-21(29)15-1-7-18(8-2-15)34(31,32)28-10-9-24-14-28;21-14-1-3-15(4-2-14)31-8-7-27-17-18(23-11-24-20(17)28)25-19(27)16-9-13(16)10-32-33(29,30)26-6-5-22-12-26;21-15-4-6-16(7-5-15)31-11-10-27-17(25-19-18(27)20(28)24-13-23-19)3-1-2-12-32(29,30)26-9-8-22-14-26/h1-10,13-14H,11-12H2,(H,31,32)(H,33,34)(H,25,26,30);3-4,7-10,13-15,18H,1-2,5-6,11-12H2,(H,31,32)(H,25,26,30);1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30);1-10,13-14H,11-12H2,(H,31,32)(H,25,26,30);1-6,11-13,16H,7-10H2,(H,29,30)(H,23,24,28);4-9,13-14H,1-3,10-12H2,(H,29,30)(H,23,24,28)/t;;;;13-,16+;/m....1./s1.

What are the key properties of 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid?

4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid has a molecular weight of 3073.13 g/mol, XLogP of 19.67, 51 rotatable bonds, 13 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]butyl-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-imidazol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 159596314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).