(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C149H148Cl2F11N23O30S — CID 161408941

IUPAC(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1nc(C)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)c2n1.Cc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12.Cc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C19H19ClFN3O4.2C19H19F2N3O4.C19H20FN3O4.C18H17F2N3O3.C18H18FN3O3.C18H17FN2O4S/c4*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10;1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11;1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10;1-10-13-6-7-22(17(13)21-9-20-10)18-16(24)15(23)14(25-18)8-11-2-4-12(19)5-3-11;1-8-11-6-26-18(12(11)21-7-20-8)17-15(24)14(23)16(25-17)13(22)9-2-4-10(19)5-3-9/h4*3-8,14-16,18,25-27H,1-2H3;3-8,14-17,19,24-26H,1-2H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;2-7,9,14-16,18,23-24H,8H2,1H3;2-7,13-17,22-24H,1H3/t14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,17-,19-;13-,15-,16-,18-;14-,15-,16-,18-;13-,14+,15-,16-,17-/m00001111/s1
InChIKeyVVFIBPFDRJSBGR-FIWGXCHBSA-N
MW3052.90 g/mol
LogP14.40
Rot. Bonds24

About (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 161408941) has the molecular formula C149H148Cl2F11N23O30S and a molecular weight of 3052.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID161408941
Molecular FormulaC149H148Cl2F11N23O30S
Molecular Weight3052.90 g/mol
Exact Mass3049.97
IUPAC Name(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1nc(C)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)c2n1.Cc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12.Cc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/2C19H19ClFN3O4.2C19H19F2N3O4.C19H20FN3O4.C18H17F2N3O3.C18H18FN3O3.C18H17FN2O4S/c4*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10;1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11;1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10;1-10-13-6-7-22(17(13)21-9-20-10)18-16(24)15(23)14(25-18)8-11-2-4-12(19)5-3-11;1-8-11-6-26-18(12(11)21-7-20-8)17-15(24)14(23)16(25-17)13(22)9-2-4-10(19)5-3-9/h4*3-8,14-16,18,25-27H,1-2H3;3-8,14-17,19,24-26H,1-2H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;2-7,9,14-16,18,23-24H,8H2,1H3;2-7,13-17,22-24H,1H3/t14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,17-,19-;13-,15-,16-,18-;14-,15-,16-,18-;13-,14+,15-,16-,17-/m00001111/s1
InChIKeyVVFIBPFDRJSBGR-FIWGXCHBSA-N
XLogP14.40
TPSA759.65 Ų
H-Bond Donors22
H-Bond Acceptors54
Rotatable Bonds24
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003052.90
LogP ≤ 514.40
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1054

Analyze (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 161408941) is (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1nc(C)c2ccn([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)c2n1.Cc1ncnc2c([C@@H]3O[C@H]([C@H](O)c4ccc(F)cc4)[C@@H](O)[C@H]3O)scc12.Cc1ncnc2c1c(F)cn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(F)cc2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is VVFIBPFDRJSBGR-FIWGXCHBSA-N. The full InChI is InChI=1S/2C19H19ClFN3O4.2C19H19F2N3O4.C19H20FN3O4.C18H17F2N3O3.C18H18FN3O3.C18H17FN2O4S/c4*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)14(25)16(28-18)19(2,27)10-3-4-12(20)13(21)7-10;1-9-13-7-8-23(18(13)22-10(2)21-9)19-16(26)15(25)17(27-19)14(24)11-3-5-12(20)6-4-11;1-9-14-12(20)7-23(17(14)22-8-21-9)18-16(25)15(24)13(26-18)6-10-2-4-11(19)5-3-10;1-10-13-6-7-22(17(13)21-9-20-10)18-16(24)15(23)14(25-18)8-11-2-4-12(19)5-3-11;1-8-11-6-26-18(12(11)21-7-20-8)17-15(24)14(23)16(25-17)13(22)9-2-4-10(19)5-3-9/h4*3-8,14-16,18,25-27H,1-2H3;3-8,14-17,19,24-26H,1-2H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;2-7,9,14-16,18,23-24H,8H2,1H3;2-7,13-17,22-24H,1H3/t14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,18+,19+;14-,15+,16-,18+,19-;14-,15+,16-,17-,19-;13-,15-,16-,18-;14-,15-,16-,18-;13-,14+,15-,16-,17-/m00001111/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 3052.90 g/mol, XLogP of 14.40, 24 rotatable bonds, 22 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(1S)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1S)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(2,4-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(4-fluorophenyl)-hydroxymethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(5-fluoro-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-fluorophenyl)methyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-5-(4-methylthieno[3,4-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 161408941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).