2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C87H84Cl2F8N12O17 — CID 165107804

About 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 165107804) has the molecular formula C87H84Cl2F8N12O17 and a molecular weight of 1792.59 g/mol. Its IUPAC name is 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 165107804
• Molecular Formula: C87H84Cl2F8N12O17
• Molecular Weight: 1792.59 g/mol
• Exact Mass: 1790.53
• IUPAC Name: 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H]1OCC(F)(F)c2ccccc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccccc1C(F)(F)CO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCC(F)(F)c3ccccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCC(F)(F)c3ccccc32)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C23H23F2N3O4.C22H22ClF2N3O5.C22H20ClF2N3O4.C20H19F2N3O4/c1-12-13-8-9-28(20(13)27-11-26-12)21-19-18(31-22(2,3)32-19)17(30-21)16-14-6-4-5-7-15(14)23(24,25)10-29-16;1-21(2)32-16-15(14(30)11-5-3-4-6-13(11)22(24,25)9-29)31-20(17(16)33-21)28-8-7-12-18(23)26-10-27-19(12)28;1-21(2)31-16-15(14-11-5-3-4-6-13(11)22(24,25)9-29-14)30-20(17(16)32-21)28-8-7-12-18(23)26-10-27-19(12)28;1-10-11-6-7-25(18(11)24-9-23-10)19-15(27)14(26)17(29-19)16-12-4-2-3-5-13(12)20(21,22)8-28-16/h4-9,11,16-19,21H,10H2,1-3H3;3-8,10,14-17,20,29-30H,9H2,1-2H3;3-8,10,14-17,20H,9H2,1-2H3;2-7,9,14-17,19,26-27H,8H2,1H3/t16-,17-,18-,19-,21-;2*14-,15-,16-,17-,20-;14-,15+,16+,17-,19+/m1110/s1
• InChIKey: ZLANWINLXYFLEG-WJXCSZQTSA-N
• XLogP: 13.93
• TPSA: 323.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.59
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 165107804) is 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H]1OCC(F)(F)c2ccccc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccccc1C(F)(F)CO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCC(F)(F)c3ccccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCC(F)(F)c3ccccc32)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is ZLANWINLXYFLEG-WJXCSZQTSA-N. The full InChI is InChI=1S/C23H23F2N3O4.C22H22ClF2N3O5.C22H20ClF2N3O4.C20H19F2N3O4/c1-12-13-8-9-28(20(13)27-11-26-12)21-19-18(31-22(2,3)32-19)17(30-21)16-14-6-4-5-7-15(14)23(24,25)10-29-16;1-21(2)32-16-15(14(30)11-5-3-4-6-13(11)22(24,25)9-29)31-20(17(16)33-21)28-8-7-12-18(23)26-10-27-19(12)28;1-21(2)31-16-15(14-11-5-3-4-6-13(11)22(24,25)9-29-14)30-20(17(16)32-21)28-8-7-12-18(23)26-10-27-19(12)28;1-10-11-6-7-25(18(11)24-9-23-10)19-15(27)14(26)17(29-19)16-12-4-2-3-5-13(12)20(21,22)8-28-16/h4-9,11,16-19,21H,10H2,1-3H3;3-8,10,14-17,20,29-30H,9H2,1-2H3;3-8,10,14-17,20H,9H2,1-2H3;2-7,9,14-17,19,26-27H,8H2,1H3/t16-,17-,18-,19-,21-;2*14-,15-,16-,17-,20-;14-,15+,16+,17-,19+/m1110/s1.

What are the key properties of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 1792.59 g/mol, XLogP of 13.93, 11 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]phenyl]-2,2-difluoroethanol;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;(2S,3S,4R,5R)-2-[(1R)-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 165107804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).