(1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride

C184H163Cl23F8N26O39 — CID 158856235

About (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride

(1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride (PubChem CID 158856235) has the molecular formula C184H163Cl23F8N26O39 and a molecular weight of 4329.87 g/mol. Its IUPAC name is (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride.

Molecular Properties

• Compound Name: (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride
• PubChem CID: 158856235
• Molecular Formula: C184H163Cl23F8N26O39
• Molecular Weight: 4329.87 g/mol
• Exact Mass: 4316.43
• IUPAC Name: (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H]([C@](C)(O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cc(F)c3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.COC(C)(C)OC.CONc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.CONc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@H]2OC(C)(C)O[C@H]21.Cl.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1cc(F)c2c(Cl)ncnc21
• InChI: InChI=1S/C30H21Cl3FN3O5.C24H20Cl2O6.C22H23Cl2FN4O5.C21H19Cl3FN3O4.C20H17Cl3FN3O4.C20H15Cl3FN3O4.C19H19Cl2FN4O5.C17H13Cl3FN3O4.C6H3ClFN3.C5H12O2.ClH/c31-19-11-10-18(12-20(19)32)25(42-30(40)17-8-6-16(7-9-17)15-4-2-1-3-5-15)26-23(38)24(39)29(41-26)37-13-21(34)22-27(33)35-14-36-28(22)37;25-17-11-10-16(12-18(17)26)21(22-19(27)20(28)24(30)32-22)31-23(29)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-21(2)33-15-16(34-21)20(29-8-13(25)14-18(28-31-4)26-9-27-19(14)29)32-17(15)22(3,30)10-5-6-11(23)12(24)7-10;1-20(2)31-14-15(32-20)19(28-7-12(25)13-17(24)26-8-27-18(13)28)30-16(14)21(3,29)9-4-5-10(22)11(23)6-9;2*1-20(2)30-15-14(13(28)8-3-4-9(21)10(22)5-8)29-19(16(15)31-20)27-6-11(24)12-17(23)25-7-26-18(12)27;1-19(29,8-3-4-9(20)10(21)5-8)15-13(27)14(28)18(31-15)26-6-11(22)12-16(25-30-2)23-7-24-17(12)26;18-7-2-1-6(3-8(7)19)11(25)14-12(26)13(27)17(28-14)24-4-9(21)10-15(20)22-5-23-16(10)24;7-5-4-3(8)1-9-6(4)11-2-10-5;1-5(2,6-3)7-4;/h1-14,23-26,29,38-39H;1-12,19-22,24,27-28,30H;5-9,15-17,20,30H,1-4H3,(H,26,27,28);4-8,14-16,19,29H,1-3H3;3-7,13-16,19,28H,1-2H3;3-7,14-16,19H,1-2H3;3-7,13-15,18,27-29H,1-2H3,(H,23,24,25);1-5,11-14,17,25-27H;1-2H,(H,9,10,11);1-4H3;1H/t23-,24+,25+,26-,29+;19-,20+,21+,22-,24?;15-,16+,17-,20+,22+;14-,15+,16-,19+,21+;13-,14-,15-,16-,19-;14-,15-,16-,19-;13-,14+,15-,18+,19+;11-,12+,13-,14-,17-;;;/m00001101.../s1
• InChIKey: MEQWGWLOVBPDLL-UQSXJTLHSA-N
• XLogP: 37.41
• TPSA: 818.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 64
• Rotatable Bonds: 35
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4329.87
LogP ≤ 5	37.41
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	64

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride?

The IUPAC name of (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride (CID 158856235) is (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride.

What is the SMILES notation for (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride?

The canonical SMILES for (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H]([C@](C)(O)c1ccc(Cl)c(Cl)c1)O[C@H]2n1cc(F)c2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cc(F)c3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.COC(C)(C)OC.CONc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.CONc1ncnc2c1c(F)cn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@H]2OC(C)(C)O[C@H]21.Cl.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1cc(F)c2c(Cl)ncnc21.

What is the InChIKey of (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride?

The InChIKey is MEQWGWLOVBPDLL-UQSXJTLHSA-N. The full InChI is InChI=1S/C30H21Cl3FN3O5.C24H20Cl2O6.C22H23Cl2FN4O5.C21H19Cl3FN3O4.C20H17Cl3FN3O4.C20H15Cl3FN3O4.C19H19Cl2FN4O5.C17H13Cl3FN3O4.C6H3ClFN3.C5H12O2.ClH/c31-19-11-10-18(12-20(19)32)25(42-30(40)17-8-6-16(7-9-17)15-4-2-1-3-5-15)26-23(38)24(39)29(41-26)37-13-21(34)22-27(33)35-14-36-28(22)37;25-17-11-10-16(12-18(17)26)21(22-19(27)20(28)24(30)32-22)31-23(29)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-21(2)33-15-16(34-21)20(29-8-13(25)14-18(28-31-4)26-9-27-19(14)29)32-17(15)22(3,30)10-5-6-11(23)12(24)7-10;1-20(2)31-14-15(32-20)19(28-7-12(25)13-17(24)26-8-27-18(13)28)30-16(14)21(3,29)9-4-5-10(22)11(23)6-9;2*1-20(2)30-15-14(13(28)8-3-4-9(21)10(22)5-8)29-19(16(15)31-20)27-6-11(24)12-17(23)25-7-26-18(12)27;1-19(29,8-3-4-9(20)10(21)5-8)15-13(27)14(28)18(31-15)26-6-11(22)12-16(25-30-2)23-7-24-17(12)26;18-7-2-1-6(3-8(7)19)11(25)14-12(26)13(27)17(28-14)24-4-9(21)10-15(20)22-5-23-16(10)24;7-5-4-3(8)1-9-6(4)11-2-10-5;1-5(2,6-3)7-4;/h1-14,23-26,29,38-39H;1-12,19-22,24,27-28,30H;5-9,15-17,20,30H,1-4H3,(H,26,27,28);4-8,14-16,19,29H,1-3H3;3-7,13-16,19,28H,1-2H3;3-7,14-16,19H,1-2H3;3-7,13-15,18,27-29H,1-2H3,(H,23,24,25);1-5,11-14,17,25-27H;1-2H,(H,9,10,11);1-4H3;1H/t23-,24+,25+,26-,29+;19-,20+,21+,22-,24?;15-,16+,17-,20+,22+;14-,15+,16-,19+,21+;13-,14-,15-,16-,19-;14-,15-,16-,19-;13-,14+,15-,18+,19+;11-,12+,13-,14-,17-;;;/m00001101.../s1.

What are the key properties of (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride?

(1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride has a molecular weight of 4329.87 g/mol, XLogP of 37.41, 35 rotatable bonds, 17 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aR,4R,6S,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanone;(1R)-1-[(3aR,4R,6S,6aR)-4-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[5-fluoro-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane;hydrochloride is sourced from PubChem (CID 158856235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).