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

C207H193F32N29O42 — CID 167689509

IUPAC(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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H31F2N5O6.6C29H27F5N4O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19;6*1-14-21-25(36-12-35-14)38(13-37-21)26-23(40)22(39)20(44-26)11-43-17-9-15(8-16(10-17)29(32,33)34)6-7-27(42)19-5-3-2-4-18(19)24(41)28(27,30)31/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39);6*2-5,8-10,12-13,20,22-24,26,39-42H,6-7,11H2,1H3/t23-,25-,26-,27?,31-,32?;20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-/m1111111/s1
InChIKeyWSHFTGWARBNEHJ-KKNOAXQXSA-N
MW4366.92 g/mol
LogP23.40
Rot. Bonds50

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

(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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 167689509) has the molecular formula C207H193F32N29O42 and a molecular weight of 4366.92 g/mol. Its IUPAC name is (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
PubChem CID167689509
Molecular FormulaC207H193F32N29O42
Molecular Weight4366.92 g/mol
Exact Mass4364.33
IUPAC Name(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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H31F2N5O6.6C29H27F5N4O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19;6*1-14-21-25(36-12-35-14)38(13-37-21)26-23(40)22(39)20(44-26)11-43-17-9-15(8-16(10-17)29(32,33)34)6-7-27(42)19-5-3-2-4-18(19)24(41)28(27,30)31/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39);6*2-5,8-10,12-13,20,22-24,26,39-42H,6-7,11H2,1H3/t23-,25-,26-,27?,31-,32?;20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-/m1111111/s1
InChIKeyWSHFTGWARBNEHJ-KKNOAXQXSA-N
XLogP23.40
TPSA1026.88 Ų
H-Bond Donors29
H-Bond Acceptors71
Rotatable Bonds50
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004366.92
LogP ≤ 523.40
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1071

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

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Frequently Asked Questions

What is the IUPAC name of (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (CID 167689509) is (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4C(O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ncn2[C@@H]1O[C@H](COc2cc(CC[C@]3(O)c4ccccc4[C@H](O)C3(F)F)cc(C(F)(F)F)c2)[C@@H](O)[C@H]1O.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is WSHFTGWARBNEHJ-KKNOAXQXSA-N. The full InChI is InChI=1S/C33H31F2N5O6.6C29H27F5N4O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19;6*1-14-21-25(36-12-35-14)38(13-37-21)26-23(40)22(39)20(44-26)11-43-17-9-15(8-16(10-17)29(32,33)34)6-7-27(42)19-5-3-2-4-18(19)24(41)28(27,30)31/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39);6*2-5,8-10,12-13,20,22-24,26,39-42H,6-7,11H2,1H3/t23-,25-,26-,27?,31-,32?;20-,22-,23-,24?,26-,27+;20-,22-,23-,24?,26-,27-;20-,22-,23-,24+,26-,27+;20-,22-,23-,24+,26-,27-;20-,22-,23-,24-,26-,27+;20-,22-,23-,24-,26-,27-/m1111111/s1.
What are the key properties of (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
(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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 4366.92 g/mol, XLogP of 23.40, 50 rotatable bonds, 29 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(2R,3S,4R,5R)-2-[[3-[2-[(1R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3S)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[[3-[2-[(1S,3R)-2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl]ethyl]-5-(trifluoromethyl)phenoxy]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 167689509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).