(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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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

C131H129Cl2F11N20O27S — CID 158917995

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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.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]([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/2C19H19ClFN3O4.3C19H19F2N3O4.C18H17F2N3O3.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;1-2-13-10-5-6-24(18(10)23-8-22-13)19-16(27)15(26)17(28-19)14(25)9-3-4-11(20)12(21)7-9;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;1-8-11-6-26-18(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;3-8,14-17,19,25-27H,2H2,1H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;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-;13-,14+,15-,16-,17-/m0000111/s1
InChIKeyJHMAFVIEGGXVFX-XRMKFVTJSA-N
MW2727.54 g/mol
LogP12.75
Rot. Bonds22

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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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

(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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 (PubChem CID 158917995) has the molecular formula C131H129Cl2F11N20O27S and a molecular weight of 2727.54 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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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.

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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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
PubChem CID158917995
Molecular FormulaC131H129Cl2F11N20O27S
Molecular Weight2727.54 g/mol
Exact Mass2724.83
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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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
SMILESCCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.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]([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/2C19H19ClFN3O4.3C19H19F2N3O4.C18H17F2N3O3.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;1-2-13-10-5-6-24(18(10)23-8-22-13)19-16(27)15(26)17(28-19)14(25)9-3-4-11(20)12(21)7-9;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;1-8-11-6-26-18(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;3-8,14-17,19,25-27H,2H2,1H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;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-;13-,14+,15-,16-,17-/m0000111/s1
InChIKeyJHMAFVIEGGXVFX-XRMKFVTJSA-N
XLogP12.75
TPSA679.25 Ų
H-Bond Donors20
H-Bond Acceptors48
Rotatable Bonds22
Heavy Atoms192
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002727.54
LogP ≤ 512.75
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1048

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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 with MolForge

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

Launch Full Analysis

Related Compounds

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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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?
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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 (CID 158917995) 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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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.
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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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?
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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 is CCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@H](O)[C@H]1O.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]([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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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?
The InChIKey is JHMAFVIEGGXVFX-XRMKFVTJSA-N. The full InChI is InChI=1S/2C19H19ClFN3O4.3C19H19F2N3O4.C18H17F2N3O3.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;1-2-13-10-5-6-24(18(10)23-8-22-13)19-16(27)15(26)17(28-19)14(25)9-3-4-11(20)12(21)7-9;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;1-8-11-6-26-18(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;3-8,14-17,19,25-27H,2H2,1H3;2-5,7-8,13,15-16,18,24-25H,6H2,1H3;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-;13-,14+,15-,16-,17-/m0000111/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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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?
(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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 has a molecular weight of 2727.54 g/mol, XLogP of 12.75, 22 rotatable bonds, 20 hydrogen bond donors, and 48 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,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)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 is sourced from PubChem (CID 158917995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).