(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol

C224H224F16N32O42 — CID 167569734

IUPAC(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1
InChIInChI=1S/2C28H28F2N4O6.6C28H28F2N4O5/c2*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;6*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30/h2*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;6*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3/t20-,22-,23-,24?,26-,27?;20-,22-,23-,24+,26-,27-;21-,22+,23+,25?,27?;21-,22+,23+,25?,27+;21-,22+,23+,25?,27-;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27-/m11000000/s1
InChIKeyFTBLNADQFFALHP-UFSJXMJQSA-N
MW4340.41 g/mol
LogP24.86
Rot. Bonds56

About (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol

(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol (PubChem CID 167569734) has the molecular formula C224H224F16N32O42 and a molecular weight of 4340.41 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
PubChem CID167569734
Molecular FormulaC224H224F16N32O42
Molecular Weight4340.41 g/mol
Exact Mass4337.61
IUPAC Name(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1
InChIInChI=1S/2C28H28F2N4O6.6C28H28F2N4O5/c2*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;6*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30/h2*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;6*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3/t20-,22-,23-,24?,26-,27?;20-,22-,23-,24+,26-,27-;21-,22+,23+,25?,27?;21-,22+,23+,25?,27+;21-,22+,23+,25?,27-;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27-/m11000000/s1
InChIKeyFTBLNADQFFALHP-UFSJXMJQSA-N
XLogP24.86
TPSA1022.46 Ų
H-Bond Donors26
H-Bond Acceptors74
Rotatable Bonds56
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004340.41
LogP ≤ 524.86
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1074

Analyze (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol (CID 167569734) is (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol is Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)c2)O1.Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COc2cccc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)c2)O1.
What is the InChIKey of (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
The InChIKey is FTBLNADQFFALHP-UFSJXMJQSA-N. The full InChI is InChI=1S/2C28H28F2N4O6.6C28H28F2N4O5/c2*1-15-21-25(32-13-31-15)34(14-33-21)26-23(36)22(35)20(40-26)12-39-17-6-4-5-16(11-17)9-10-27(38)19-8-3-2-7-18(19)24(37)28(27,29)30;6*1-16-24-26(32-14-31-16)34(15-33-24)23-12-21(35)22(39-23)13-38-18-6-4-5-17(11-18)9-10-27(37)20-8-3-2-7-19(20)25(36)28(27,29)30/h2*2-8,11,13-14,20,22-24,26,35-38H,9-10,12H2,1H3;6*2-8,11,14-15,21-23,25,35-37H,9-10,12-13H2,1H3/t20-,22-,23-,24?,26-,27?;20-,22-,23-,24+,26-,27-;21-,22+,23+,25?,27?;21-,22+,23+,25?,27+;21-,22+,23+,25?,27-;21-,22+,23+,25+,27+;21-,22+,23+,25+,27-;21-,22+,23+,25-,27-/m11000000/s1.
What are the key properties of (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol?
(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol has a molecular weight of 4340.41 g/mol, XLogP of 24.86, 56 rotatable bonds, 26 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(1R,3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1S,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(1R,3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3R)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol;(3S)-2,2-difluoro-3-[2-[3-[[(2R,3S,5R)-3-hydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy]phenyl]ethyl]-1H-indene-1,3-diol is sourced from PubChem (CID 167569734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).