(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C120H120F18N18O24 — CID 160857684

IUPAC(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/2C20H19F4N3O4.2C20H20F3N3O4.2C20H21F2N3O4/c2*1-9-13-3-4-27(17(13)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-5-11(20(22,23)24)7-12(21)6-10;2*1-10-13-6-7-26(17(13)25-9-24-10)18-15(28)19(2,29)16(30-18)14(27)11-4-3-5-12(8-11)20(21,22)23;2*1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h2*3-8,14-16,18,28-30H,1-2H3;2*3-9,14-16,18,27-29H,1-2H3;2*3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-/m101010/s1
InChIKeySKBOEZBSICBAEL-POAKCQQUSA-N
MW2540.35 g/mol
LogP15.12
Rot. Bonds20

About (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 160857684) has the molecular formula C120H120F18N18O24 and a molecular weight of 2540.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID160857684
Molecular FormulaC120H120F18N18O24
Molecular Weight2540.35 g/mol
Exact Mass2538.84
IUPAC Name(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/2C20H19F4N3O4.2C20H20F3N3O4.2C20H21F2N3O4/c2*1-9-13-3-4-27(17(13)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-5-11(20(22,23)24)7-12(21)6-10;2*1-10-13-6-7-26(17(13)25-9-24-10)18-15(28)19(2,29)16(30-18)14(27)11-4-3-5-12(8-11)20(21,22)23;2*1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h2*3-8,14-16,18,28-30H,1-2H3;2*3-9,14-16,18,27-29H,1-2H3;2*3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-/m101010/s1
InChIKeySKBOEZBSICBAEL-POAKCQQUSA-N
XLogP15.12
TPSA603.78 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds20
Heavy Atoms180
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002540.35
LogP ≤ 515.12
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Analyze (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-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 (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 160857684) is (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cccc(C(F)F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is SKBOEZBSICBAEL-POAKCQQUSA-N. The full InChI is InChI=1S/2C20H19F4N3O4.2C20H20F3N3O4.2C20H21F2N3O4/c2*1-9-13-3-4-27(17(13)26-8-25-9)18-15(29)19(2,30)16(31-18)14(28)10-5-11(20(22,23)24)7-12(21)6-10;2*1-10-13-6-7-26(17(13)25-9-24-10)18-15(28)19(2,29)16(30-18)14(27)11-4-3-5-12(8-11)20(21,22)23;2*1-10-13-6-7-25(18(13)24-9-23-10)19-15(27)20(2,28)16(29-19)14(26)11-4-3-5-12(8-11)17(21)22/h2*3-8,14-16,18,28-30H,1-2H3;2*3-9,14-16,18,27-29H,1-2H3;2*3-9,14-17,19,26-28H,1-2H3/t14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-/m101010/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 2540.35 g/mol, XLogP of 15.12, 20 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 160857684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).