[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid

C133H125Cl6N30O30P7 — CID 159481435

IUPAC[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(CCCP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O7P2.C23H25ClN5O5P.C23H19ClN5O5P.C23H19ClN5O4P.C21H21ClN5O5P.C20H21ClN5O4P/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28;2*24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28;24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28;22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26;21-15-5-7-16(8-6-15)30-12-11-26-17(24-19-18(26)20(27)23-14-22-19)4-3-13-31(28,29)25-9-1-2-10-25/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30);1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28);1-2,5-10,14H,3-4,11-13H2,(H,28,29)(H,22,23,27)/t;;;;14-,17+;/m....1./s1
InChIKeyLXAZOGWYBRXJBI-GVJYBUMQSA-N
MW3053.18 g/mol
LogP22.91
Rot. Bonds50

About [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid (PubChem CID 159481435) has the molecular formula C133H125Cl6N30O30P7 and a molecular weight of 3053.18 g/mol. Its IUPAC name is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid.

Molecular Properties

Compound Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid
PubChem CID159481435
Molecular FormulaC133H125Cl6N30O30P7
Molecular Weight3053.18 g/mol
Exact Mass3048.55
IUPAC Name[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid
SMILESO=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(CCCP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12
InChIInChI=1S/C23H20ClN5O7P2.C23H25ClN5O5P.C23H19ClN5O5P.C23H19ClN5O4P.C21H21ClN5O5P.C20H21ClN5O4P/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28;2*24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28;24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28;22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26;21-15-5-7-16(8-6-15)30-12-11-26-17(24-19-18(26)20(27)23-14-22-19)4-3-13-31(28,29)25-9-1-2-10-25/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30);1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28);1-2,5-10,14H,3-4,11-13H2,(H,28,29)(H,22,23,27)/t;;;;14-,17+;/m....1./s1
InChIKeyLXAZOGWYBRXJBI-GVJYBUMQSA-N
XLogP22.91
TPSA764.40 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds50
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003053.18
LogP ≤ 522.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid with MolForge

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Related Compounds

[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-imidazol-1-ylphosphinic acid
CID 137167709
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid
CID 137247487
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid
CID 137247488
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid
CID 137247489
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid
CID 137247490
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(imidazol-1-yl)phosphoryl]oxyphosphinic acid
CID 148315167
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-imidazol-1-ylphosphinic acid
CID 152976659
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158435130
[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid
CID 159481436
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
[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(1H-indol-3-yl)ethylamino]phosphinate;[(2R,4S,5R)-5-[2-amino-7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 159706483
CID 160674476
CID 160674476

Frequently Asked Questions

What is the IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid?
The IUPAC name of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid (CID 159481435) is [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid.
What is the SMILES notation for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid?
The canonical SMILES for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid is O=c1[nH]cnc2nc(-c3ccc(OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)OP(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(-c3ccc(P(=O)(O)n4cccc4)cc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(C3CCC(OP(=O)(O)n4cccc4)CC3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc(CCCP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12.O=c1[nH]cnc2nc([C@H]3C[C@@H]3COP(=O)(O)n3cccc3)n(CCOc3ccc(Cl)cc3)c12.
What is the InChIKey of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid?
The InChIKey is LXAZOGWYBRXJBI-GVJYBUMQSA-N. The full InChI is InChI=1S/C23H20ClN5O7P2.C23H25ClN5O5P.C23H19ClN5O5P.C23H19ClN5O4P.C21H21ClN5O5P.C20H21ClN5O4P/c24-17-5-7-18(8-6-17)35-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)37(31,32)36-38(33,34)28-11-1-2-12-28;2*24-17-5-9-18(10-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-7-19(8-4-16)34-35(31,32)28-11-1-2-12-28;24-17-5-7-18(8-6-17)33-14-13-29-20-21(25-15-26-23(20)30)27-22(29)16-3-9-19(10-4-16)34(31,32)28-11-1-2-12-28;22-15-3-5-16(6-4-15)31-10-9-27-18-19(23-13-24-21(18)28)25-20(27)17-11-14(17)12-32-33(29,30)26-7-1-2-8-26;21-15-5-7-16(8-6-15)30-12-11-26-17(24-19-18(26)20(27)23-14-22-19)4-3-13-31(28,29)25-9-1-2-10-25/h1-12,15H,13-14H2,(H,31,32)(H,33,34)(H,25,26,30);1-2,5-6,9-12,15-16,19H,3-4,7-8,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-12,15H,13-14H2,(H,31,32)(H,25,26,30);1-8,13-14,17H,9-12H2,(H,29,30)(H,23,24,28);1-2,5-10,14H,3-4,11-13H2,(H,28,29)(H,22,23,27)/t;;;;14-,17+;/m....1./s1.
What are the key properties of [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid?
[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid has a molecular weight of 3053.18 g/mol, XLogP of 22.91, 50 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclohexyl]oxy-pyrrol-1-ylphosphinic acid;[(1S,2S)-2-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]cyclopropyl]methoxy-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenoxy]-pyrrol-1-ylphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-[hydroxy(pyrrol-1-yl)phosphoryl]oxyphosphinic acid;[4-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]phenyl]-pyrrol-1-ylphosphinic acid;3-[7-[2-(4-chlorophenoxy)ethyl]-6-oxo-1H-purin-8-yl]propyl-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 159481435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).