2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

C148H138F3N21O34 — CID 167559114

IUPAC2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESCc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1
InChIInChI=1S/C33H31N5O7.C33H30N4O7.C28H25F3N4O7.C27H26N4O7.C27H26N4O6/c1-19-27-30(37-33(35-19)36-21-9-3-2-4-10-21)38(18-34-27)31-29(41)28(40)26(45-31)17-44-22-11-7-8-20(16-22)14-15-25(39)23-12-5-6-13-24(23)32(42)43;1-19-27-31(36-30(35-19)21-9-3-2-4-10-21)37(18-34-27)32-29(40)28(39)26(44-32)17-43-22-11-7-8-20(16-22)14-15-25(38)23-12-5-6-13-24(23)33(41)42;1-14-22-25(33-12-32-14)35(13-34-22)26-24(38)23(37)21(42-26)11-41-17-9-15(8-16(10-17)28(29,30)31)6-7-20(36)18-4-2-3-5-19(18)27(39)40;1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-9-6-16(7-10-17)8-11-20(32)18-4-2-3-5-19(18)27(35)36;1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-13,16,18,26,28-29,31,40-41H,14-15,17H2,1H3,(H,42,43)(H,35,36,37);2-13,16,18,26,28-29,32,39-40H,14-15,17H2,1H3,(H,41,42);2-5,8-10,12-13,21,23-24,26,37-38H,6-7,11H2,1H3,(H,39,40);2-7,9-10,13-14,21,23-24,26,33-34H,8,11-12H2,1H3,(H,35,36);2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t26-,28-,29-,31-;26-,28-,29-,32-;2*21-,23-,24-,26-;22-,23+,24+/m11110/s1
InChIKeyDKGLGSJBCJMTGB-KFZUAJIYSA-N
MW2811.84 g/mol
LogP17.19
Rot. Bonds48

About 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid

2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (PubChem CID 167559114) has the molecular formula C148H138F3N21O34 and a molecular weight of 2811.84 g/mol. Its IUPAC name is 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
PubChem CID167559114
Molecular FormulaC148H138F3N21O34
Molecular Weight2811.84 g/mol
Exact Mass2809.97
IUPAC Name2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
SMILESCc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1
InChIInChI=1S/C33H31N5O7.C33H30N4O7.C28H25F3N4O7.C27H26N4O7.C27H26N4O6/c1-19-27-30(37-33(35-19)36-21-9-3-2-4-10-21)38(18-34-27)31-29(41)28(40)26(45-31)17-44-22-11-7-8-20(16-22)14-15-25(39)23-12-5-6-13-24(23)32(42)43;1-19-27-31(36-30(35-19)21-9-3-2-4-10-21)37(18-34-27)32-29(40)28(39)26(44-32)17-43-22-11-7-8-20(16-22)14-15-25(38)23-12-5-6-13-24(23)33(41)42;1-14-22-25(33-12-32-14)35(13-34-22)26-24(38)23(37)21(42-26)11-41-17-9-15(8-16(10-17)28(29,30)31)6-7-20(36)18-4-2-3-5-19(18)27(39)40;1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-9-6-16(7-10-17)8-11-20(32)18-4-2-3-5-19(18)27(35)36;1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-13,16,18,26,28-29,31,40-41H,14-15,17H2,1H3,(H,42,43)(H,35,36,37);2-13,16,18,26,28-29,32,39-40H,14-15,17H2,1H3,(H,41,42);2-5,8-10,12-13,21,23-24,26,37-38H,6-7,11H2,1H3,(H,39,40);2-7,9-10,13-14,21,23-24,26,33-34H,8,11-12H2,1H3,(H,35,36);2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t26-,28-,29-,31-;26-,28-,29-,32-;2*21-,23-,24-,26-;22-,23+,24+/m11110/s1
InChIKeyDKGLGSJBCJMTGB-KFZUAJIYSA-N
XLogP17.19
TPSA776.25 Ų
H-Bond Donors15
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002811.84
LogP ≤ 517.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1050

Analyze 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid with MolForge

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Related Compounds

2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid
CID 154678296
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 158336928
3-[9-[(3,5-Dimethoxyphenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-[(3-fluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]phenol;3-[9-(2-methoxyethyl)-2-morpholin-4-ylpurin-6-yl]phenol;methyl 4-[[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]methyl]benzoate;3-[2-morpholin-4-yl-9-[[3-(trifluoromethoxy)phenyl]methyl]purin-6-yl]phenol
CID 159278740
[(2R,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] acetate;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl] trifluoromethanesulfonate;N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 161709912
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R)-5-[3,5-dimethyl-2-[2-methyl-4-oxo-5-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pentan-2-yl]phenoxy]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis([[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate);7-amino-4-(trifluoromethyl)chromen-2-one;7-hydroxy-4-(trifluoromethyl)chromen-2-one;[2-oxo-4-(trifluoromethyl)chromen-7-yl] 3-[2-[(3R,4S)-5-[[[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,6-dimethylphenyl]-3-methylbutanoate;bis(4,4,5,7-tetramethyl-3H-chromen-2-one)
CID 164135390
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(2-benzyl-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;bis(2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid);2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167536808
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167548291
2-[3-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;1-tert-butyl-4-(2,2-dimethylpropoxy)benzene;1-tert-butyl-3-(2,2-dimethylpropoxy)-5-(trifluoromethyl)benzene
CID 167553216
CID 167554964
CID 167554964
CID 167582280
CID 167582280
2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methoxy-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid
CID 167589127
(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2-anilino-6-methylpurin-9-yl)-5-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 167595778

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The IUPAC name of 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid (CID 167559114) is 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is Cc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CCC(=O)c3ccccc3C(=O)O)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccc(CCC(=O)c3ccccc3C(=O)O)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC(=O)c3ccccc3C(=O)O)c2)O1.
What is the InChIKey of 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
The InChIKey is DKGLGSJBCJMTGB-KFZUAJIYSA-N. The full InChI is InChI=1S/C33H31N5O7.C33H30N4O7.C28H25F3N4O7.C27H26N4O7.C27H26N4O6/c1-19-27-30(37-33(35-19)36-21-9-3-2-4-10-21)38(18-34-27)31-29(41)28(40)26(45-31)17-44-22-11-7-8-20(16-22)14-15-25(39)23-12-5-6-13-24(23)32(42)43;1-19-27-31(36-30(35-19)21-9-3-2-4-10-21)37(18-34-27)32-29(40)28(39)26(44-32)17-43-22-11-7-8-20(16-22)14-15-25(38)23-12-5-6-13-24(23)33(41)42;1-14-22-25(33-12-32-14)35(13-34-22)26-24(38)23(37)21(42-26)11-41-17-9-15(8-16(10-17)28(29,30)31)6-7-20(36)18-4-2-3-5-19(18)27(39)40;1-15-22-25(29-13-28-15)31(14-30-22)26-24(34)23(33)21(38-26)12-37-17-9-6-16(7-10-17)8-11-20(32)18-4-2-3-5-19(18)27(35)36;1-16-25-26(29-14-28-16)31(15-30-25)24-12-22(33)23(37-24)13-36-18-6-4-5-17(11-18)9-10-21(32)19-7-2-3-8-20(19)27(34)35/h2-13,16,18,26,28-29,31,40-41H,14-15,17H2,1H3,(H,42,43)(H,35,36,37);2-13,16,18,26,28-29,32,39-40H,14-15,17H2,1H3,(H,41,42);2-5,8-10,12-13,21,23-24,26,37-38H,6-7,11H2,1H3,(H,39,40);2-7,9-10,13-14,21,23-24,26,33-34H,8,11-12H2,1H3,(H,35,36);2-8,11,14-15,22-24,33H,9-10,12-13H2,1H3,(H,34,35)/t26-,28-,29-,31-;26-,28-,29-,32-;2*21-,23-,24-,26-;22-,23+,24+/m11110/s1.
What are the key properties of 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid?
2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid has a molecular weight of 2811.84 g/mol, XLogP of 17.19, 48 rotatable bonds, 15 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(2R,3S,4R,5R)-5-(2-anilino-6-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-phenylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]-5-(trifluoromethyl)phenyl]propanoyl]benzoic acid;2-[3-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]propanoyl]benzoic acid is sourced from PubChem (CID 167559114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).