1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C146H137F4N41O21 — CID 157091517

IUPAC1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESC#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cc(F)cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)c1.Cc1cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)ccc1F.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ccc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccccc6c5)C4)no3)c(=O)c21
InChIInChI=1S/C23H20N6O3.C21H20F2N6O3.C21H18N6O3.C21H21N5O3.2C20H19FN6O3.C20H20N6O3/c1-28-12-24-22-20(28)23(30)29(13-25-22)10-19-26-21(27-32-19)17-9-18(31-11-17)16-7-6-14-4-2-3-5-15(14)8-16;1-21(22,23)14-5-3-12(4-6-14)15-7-13(9-31-15)18-26-16(32-27-18)8-29-11-25-19-17(20(29)30)28(2)10-24-19;1-3-13-4-6-14(7-5-13)16-8-15(10-29-16)19-24-17(30-25-19)9-27-12-23-20-18(21(27)28)26(2)11-22-20;1-13-3-5-14(6-4-13)17-9-15(11-28-17)20-23-18(29-24-20)10-26-8-7-16-19(21(26)27)25(2)12-22-16;1-11-3-12(5-14(21)4-11)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-11-5-12(3-4-14(11)21)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h2-8,12-13,17-18H,9-11H2,1H3;3-6,10-11,13,15H,7-9H2,1-2H3;1,4-7,11-12,15-16H,8-10H2,2H3;3-8,12,15,17H,9-11H2,1-2H3;2*3-5,9-10,13,15H,6-8H2,1-2H3;3-6,10-11,14-15H,7-9H2,1-2H3/t17-,18+;13-,15+;15-,16+;15-,17+;2*13-,15+;14-,15+/m0000000/s1
InChIKeyAESJOSRDMNYJOU-GAOJWOGJSA-N
MW2877.96 g/mol
LogP17.01
Rot. Bonds29

About 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 157091517) has the molecular formula C146H137F4N41O21 and a molecular weight of 2877.96 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID157091517
Molecular FormulaC146H137F4N41O21
Molecular Weight2877.96 g/mol
Exact Mass2876.08
IUPAC Name1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESC#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cc(F)cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)c1.Cc1cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)ccc1F.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ccc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccccc6c5)C4)no3)c(=O)c21
InChIInChI=1S/C23H20N6O3.C21H20F2N6O3.C21H18N6O3.C21H21N5O3.2C20H19FN6O3.C20H20N6O3/c1-28-12-24-22-20(28)23(30)29(13-25-22)10-19-26-21(27-32-19)17-9-18(31-11-17)16-7-6-14-4-2-3-5-15(14)8-16;1-21(22,23)14-5-3-12(4-6-14)15-7-13(9-31-15)18-26-16(32-27-18)8-29-11-25-19-17(20(29)30)28(2)10-24-19;1-3-13-4-6-14(7-5-13)16-8-15(10-29-16)19-24-17(30-25-19)9-27-12-23-20-18(21(27)28)26(2)11-22-20;1-13-3-5-14(6-4-13)17-9-15(11-28-17)20-23-18(29-24-20)10-26-8-7-16-19(21(26)27)25(2)12-22-16;1-11-3-12(5-14(21)4-11)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-11-5-12(3-4-14(11)21)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h2-8,12-13,17-18H,9-11H2,1H3;3-6,10-11,13,15H,7-9H2,1-2H3;1,4-7,11-12,15-16H,8-10H2,2H3;3-8,12,15,17H,9-11H2,1-2H3;2*3-5,9-10,13,15H,6-8H2,1-2H3;3-6,10-11,14-15H,7-9H2,1-2H3/t17-,18+;13-,15+;15-,16+;15-,17+;2*13-,15+;14-,15+/m0000000/s1
InChIKeyAESJOSRDMNYJOU-GAOJWOGJSA-N
XLogP17.01
TPSA693.13 Ų
H-Bond Donors
H-Bond Acceptors62
Rotatable Bonds29
Heavy Atoms212
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002877.96
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

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

Analyze 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 157091517) is 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is C#Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1cc(F)cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)c1.Cc1cc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)ccc1F.Cc1ccc([C@H]2C[C@H](c3noc(Cn4ccc5ncn(C)c5c4=O)n3)CO2)cc1.Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnc5ncn(C)c5c4=O)n3)CO2)cc1.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(C)(F)F)cc5)C4)no3)c(=O)c21.Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc6ccccc6c5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is AESJOSRDMNYJOU-GAOJWOGJSA-N. The full InChI is InChI=1S/C23H20N6O3.C21H20F2N6O3.C21H18N6O3.C21H21N5O3.2C20H19FN6O3.C20H20N6O3/c1-28-12-24-22-20(28)23(30)29(13-25-22)10-19-26-21(27-32-19)17-9-18(31-11-17)16-7-6-14-4-2-3-5-15(14)8-16;1-21(22,23)14-5-3-12(4-6-14)15-7-13(9-31-15)18-26-16(32-27-18)8-29-11-25-19-17(20(29)30)28(2)10-24-19;1-3-13-4-6-14(7-5-13)16-8-15(10-29-16)19-24-17(30-25-19)9-27-12-23-20-18(21(27)28)26(2)11-22-20;1-13-3-5-14(6-4-13)17-9-15(11-28-17)20-23-18(29-24-20)10-26-8-7-16-19(21(26)27)25(2)12-22-16;1-11-3-12(5-14(21)4-11)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-11-5-12(3-4-14(11)21)15-6-13(8-29-15)18-24-16(30-25-18)7-27-10-23-19-17(20(27)28)26(2)9-22-19;1-12-3-5-13(6-4-12)15-7-14(9-28-15)18-23-16(29-24-18)8-26-11-22-19-17(20(26)27)25(2)10-21-19/h2-8,12-13,17-18H,9-11H2,1H3;3-6,10-11,13,15H,7-9H2,1-2H3;1,4-7,11-12,15-16H,8-10H2,2H3;3-8,12,15,17H,9-11H2,1-2H3;2*3-5,9-10,13,15H,6-8H2,1-2H3;3-6,10-11,14-15H,7-9H2,1-2H3/t17-,18+;13-,15+;15-,16+;15-,17+;2*13-,15+;14-,15+/m0000000/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 2877.96 g/mol, XLogP of 17.01, 29 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-[4-(1,1-difluoroethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-ethynylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(3-fluoro-5-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;1-[[3-[(3R,5R)-5-(4-fluoro-3-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-methyl-5-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-c]pyridin-4-one;7-methyl-1-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one;7-methyl-1-[[3-[(3R,5R)-5-naphthalen-2-yloxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 157091517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).