(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C137H136F20N22O28 — CID 159193058

IUPAC(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(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)c2F)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H19F4N3O4.2C20H20F3N3O4.C20H21F2N3O4.C19H18F4N4O4.2C19H19F2N3O4/c1-8-10-3-4-27(18(10)26-7-25-8)19-15(29)20(2,30)16(31-19)14(28)11-5-9(21)6-12(13(11)22)17(23)24;2*1-9-13-3-4-26(18(13)25-8-24-9)19-15(28)20(2,29)16(30-19)14(27)10-5-11(17(22)23)7-12(21)6-10;1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11;1-19(30)13(29)18(27-3-2-8-16(24)25-6-26-17(8)27)31-14(19)12(28)9-4-7(20)5-10(11(9)21)15(22)23;2*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)19(2,27)16(28-18)14(25)10-3-4-12(20)13(21)7-10/h3-7,14-17,19,28-30H,1-2H3;2*3-8,14-17,19,27-29H,1-2H3;4-9,15,17-18,26-28H,1-3H3;2-6,12-15,18,28-30H,1H3,(H2,24,25,26);2*3-8,14-16,18,25-27H,1-2H3/t14-,15-,16+,19+,20-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-;15-,17+,18+,19+,20-;12-,13+,14-,18-,19+;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-/m0100110/s1
InChIKeyKOIGWLYOJXUVCY-WDZFIUHNSA-N
MW2918.68 g/mol
LogP15.25
Rot. Bonds25

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 159193058) has the molecular formula C137H136F20N22O28 and a molecular weight of 2918.68 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
PubChem CID159193058
Molecular FormulaC137H136F20N22O28
Molecular Weight2918.68 g/mol
Exact Mass2916.96
IUPAC Name(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
SMILESC[C@@]1(O)[C@@H]([C@H](O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(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)c2F)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C20H19F4N3O4.2C20H20F3N3O4.C20H21F2N3O4.C19H18F4N4O4.2C19H19F2N3O4/c1-8-10-3-4-27(18(10)26-7-25-8)19-15(29)20(2,30)16(31-19)14(28)11-5-9(21)6-12(13(11)22)17(23)24;2*1-9-13-3-4-26(18(13)25-8-24-9)19-15(28)20(2,29)16(30-19)14(27)10-5-11(17(22)23)7-12(21)6-10;1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11;1-19(30)13(29)18(27-3-2-8-16(24)25-6-26-17(8)27)31-14(19)12(28)9-4-7(20)5-10(11(9)21)15(22)23;2*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)19(2,27)16(28-18)14(25)10-3-4-12(20)13(21)7-10/h3-7,14-17,19,28-30H,1-2H3;2*3-8,14-17,19,27-29H,1-2H3;4-9,15,17-18,26-28H,1-3H3;2-6,12-15,18,28-30H,1H3,(H2,24,25,26);2*3-8,14-16,18,25-27H,1-2H3/t14-,15-,16+,19+,20-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-;15-,17+,18+,19+,20-;12-,13+,14-,18-,19+;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-/m0100110/s1
InChIKeyKOIGWLYOJXUVCY-WDZFIUHNSA-N
XLogP15.25
TPSA730.43 Ų
H-Bond Donors22
H-Bond Acceptors50
Rotatable Bonds25
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.68
LogP ≤ 515.25
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1050

Analyze (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-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)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 159193058) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-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)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is C[C@@]1(O)[C@@H]([C@H](O)c2cc(F)cc(C(F)F)c2F)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2cc(F)cc(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)c2F)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2cc(F)cc(C(F)F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(F)c(F)c2)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
The InChIKey is KOIGWLYOJXUVCY-WDZFIUHNSA-N. The full InChI is InChI=1S/C20H19F4N3O4.2C20H20F3N3O4.C20H21F2N3O4.C19H18F4N4O4.2C19H19F2N3O4/c1-8-10-3-4-27(18(10)26-7-25-8)19-15(29)20(2,30)16(31-19)14(28)11-5-9(21)6-12(13(11)22)17(23)24;2*1-9-13-3-4-26(18(13)25-8-24-9)19-15(28)20(2,29)16(30-19)14(27)10-5-11(17(22)23)7-12(21)6-10;1-10-12-6-7-25(16(12)24-9-23-10)17-15(26)20(3,28)18(29-17)19(2,27)11-4-5-13(21)14(22)8-11;1-19(30)13(29)18(27-3-2-8-16(24)25-6-26-17(8)27)31-14(19)12(28)9-4-7(20)5-10(11(9)21)15(22)23;2*1-9-11-5-6-24(17(11)23-8-22-9)18-15(26)19(2,27)16(28-18)14(25)10-3-4-12(20)13(21)7-10/h3-7,14-17,19,28-30H,1-2H3;2*3-8,14-17,19,27-29H,1-2H3;4-9,15,17-18,26-28H,1-3H3;2-6,12-15,18,28-30H,1H3,(H2,24,25,26);2*3-8,14-16,18,25-27H,1-2H3/t14-,15-,16+,19+,20-;14-,15+,16-,19-,20+;14-,15-,16+,19+,20-;15-,17+,18+,19+,20-;12-,13+,14-,18-,19+;14-,15+,16-,18-,19+;14-,15-,16+,18+,19-/m0100110/s1.
What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 2918.68 g/mol, XLogP of 15.25, 25 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)-5-fluorophenyl]-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(S)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-(3,4-difluorophenyl)-hydroxymethyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 159193058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).