(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

C204H198F12N30O36 — CID 167595778

IUPAC(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
SMILESCc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/6C34H33F2N5O6/c6*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h6*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+;25-,27-,28-,29?,31-,33-;25-,27-,28-,29+,31-,33+;25-,27-,28-,29+,31-,33-;25-,27-,28-,29-,31-,33+;25-,27-,28-,29-,31-,33-/m111111/s1
InChIKeyJAWCPQPSVWLYIM-MAXVDZJBSA-N
MW3873.98 g/mol
LogP24.48
Rot. Bonds54

About (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

(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 (PubChem CID 167595778) has the molecular formula C204H198F12N30O36 and a molecular weight of 3873.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167595778
Molecular FormulaC204H198F12N30O36
Molecular Weight3873.98 g/mol
Exact Mass3871.44
IUPAC Name(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
SMILESCc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/6C34H33F2N5O6/c6*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h6*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+;25-,27-,28-,29?,31-,33-;25-,27-,28-,29+,31-,33+;25-,27-,28-,29+,31-,33-;25-,27-,28-,29-,31-,33+;25-,27-,28-,29-,31-,33-/m111111/s1
InChIKeyJAWCPQPSVWLYIM-MAXVDZJBSA-N
XLogP24.48
TPSA930.06 Ų
H-Bond Donors30
H-Bond Acceptors66
Rotatable Bonds54
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003873.98
LogP ≤ 524.48
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1066

Analyze (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 with MolForge

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Related Compounds

(1R,3S)-3-[2-[3-[[(2S,4R,5R)-5-(2-anilino-6-methoxypurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy]phenyl]ethyl]-2,2-difluoro-1H-indene-1,3-diol
CID 154678258
2-(hydroxymethyl)-5-[6-[4-(trifluoromethoxy)anilino]purin-9-yl]oxolane-3,4-diol;7-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-methyl-N-[4-(trifluoromethoxy)phenyl]purin-6-amine;9-(2-morpholin-4-ylethyl)-N-[4-(trifluoromethoxy)phenyl]purin-6-amine
CID 158068770
CID 159611490
CID 159611490
[(1S,2S,4R)-4-[6-[[(1R)-3,3-dimethyl-1,2-dihydroinden-1-yl]methyl]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4R)-2-hydroxy-4-[methyl-(9-methyl-8-phenylpurin-6-yl)amino]cyclopentyl]methyl sulfamate;[(1S,2S,4R)-2-hydroxy-4-[[6-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1S,2S,4R)-2-hydroxy-4-[[6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 160313128
(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[[6-(1,1-difluoroethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-[(2-methyl-1,3-dihydroisoindol-4-yl)oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yloxy)cyclopentane-1,2-diol;8-[(1S,2S,3S,4R)-4-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile
CID 160761395
Bis(2-[[2-(2,5-dimethylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol);2-[[2-(2,6-dimethylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-[[2-(2-fluoro-6-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;bis(2-[[2-(5-methoxy-2-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol);2-[[2-(3-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(6-methylpurin-9-yl)-5-[[2-[6-methyl-2-(trifluoromethyl)carbazol-9-yl]ethylamino]methyl]oxolane-3,4-diol
CID 161265328
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-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 164827448
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827457
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827466
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827486
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827501
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]oxolane-3,4-diol
CID 164827519

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is JAWCPQPSVWLYIM-MAXVDZJBSA-N. The full InChI is InChI=1S/6C34H33F2N5O6/c6*1-19-26-30(40-32(38-19)39-21-9-3-2-4-10-21)41(18-37-26)31-28(43)27(42)25(47-31)17-46-22-11-7-8-20(16-22)14-15-33(45)24-13-6-5-12-23(24)29(44)34(33,35)36/h6*2-13,16,18,25,27-29,31,42-45H,14-15,17H2,1H3,(H,38,39,40)/t25-,27-,28-,29?,31-,33+;25-,27-,28-,29?,31-,33-;25-,27-,28-,29+,31-,33+;25-,27-,28-,29+,31-,33-;25-,27-,28-,29-,31-,33+;25-,27-,28-,29-,31-,33-/m111111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3873.98 g/mol, XLogP of 24.48, 54 rotatable bonds, 30 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167595778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).