7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C60H58Cl5F3N10O12 — CID 157073458

About 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 157073458) has the molecular formula C60H58Cl5F3N10O12 and a molecular weight of 1345.44 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
• PubChem CID: 157073458
• Molecular Formula: C60H58Cl5F3N10O12
• Molecular Weight: 1345.44 g/mol
• Exact Mass: 1342.26
• IUPAC Name: 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[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](O)c1ccc(Cl)c(F)c1.CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.CO[C@H](c1ccc(Cl)c(F)c1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C21H20Cl2FN3O4.C20H18Cl2FN3O4.C19H20ClFN4O4/c1-21(2)30-16-15(14(28-3)10-4-5-12(22)13(24)8-10)29-20(17(16)31-21)27-7-6-11-18(23)25-9-26-19(11)27;1-20(2)29-15-14(13(27)9-3-4-11(21)12(23)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26;1-22-17-10-5-6-25(18(10)24-8-23-17)19-14(27)13(26)16(29-19)15(28-2)9-3-4-11(20)12(21)7-9/h4-9,14-17,20H,1-3H3;3-8,13-16,19,27H,1-2H3;3-8,13-16,19,26-27H,1-2H3,(H,22,23,24)/t14-,15-,16-,17-,20-;13-,14-,15-,16-,19-;13-,14+,15+,16-,19+/m110/s1
• InChIKey: ACRUFKHXDIWZFP-DUZMFKAYSA-N
• XLogP: 10.98
• TPSA: 247.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.44
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 157073458) is 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[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](O)c1ccc(Cl)c(F)c1.CNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC)c2ccc(Cl)c(F)c2)[C@@H](O)[C@H]1O.CO[C@H](c1ccc(Cl)c(F)c1)[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

The InChIKey is ACRUFKHXDIWZFP-DUZMFKAYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O4.C20H18Cl2FN3O4.C19H20ClFN4O4/c1-21(2)30-16-15(14(28-3)10-4-5-12(22)13(24)8-10)29-20(17(16)31-21)27-7-6-11-18(23)25-9-26-19(11)27;1-20(2)29-15-14(13(27)9-3-4-11(21)12(23)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26;1-22-17-10-5-6-25(18(10)24-8-23-17)19-14(27)13(26)16(29-19)15(28-2)9-3-4-11(20)12(21)7-9/h4-9,14-17,20H,1-3H3;3-8,13-16,19,27H,1-2H3;3-8,13-16,19,26-27H,1-2H3,(H,22,23,24)/t14-,15-,16-,17-,20-;13-,14-,15-,16-,19-;13-,14+,15+,16-,19+/m110/s1.

What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?

7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 1345.44 g/mol, XLogP of 10.98, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aR)-6-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(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]-(4-chloro-3-fluorophenyl)methanol;(2S,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-methoxymethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 157073458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).