3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C92H101Cl5N12O18 — CID 157445329

About 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 157445329) has the molecular formula C92H101Cl5N12O18 and a molecular weight of 1840.15 g/mol. Its IUPAC name is 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 157445329
• Molecular Formula: C92H101Cl5N12O18
• Molecular Weight: 1840.15 g/mol
• Exact Mass: 1836.58
• IUPAC Name: 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-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](O)c1ccc(Cl)cc1CCCO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2CCCO)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C24H28ClN3O5.C24H26ClN3O4.C23H25Cl2N3O5.C21H22ClN3O4/c1-13-16-8-9-28(22(16)27-12-26-13)23-21-20(32-24(2,3)33-21)19(31-23)18(30)17-7-6-15(25)11-14(17)5-4-10-29;1-13-16-8-9-28(22(16)27-12-26-13)23-21-20(31-24(2,3)32-21)19(30-23)18-17-7-6-15(25)11-14(17)5-4-10-29-18;1-23(2)32-18-17(16(30)14-6-5-13(24)10-12(14)4-3-9-29)31-22(19(18)33-23)28-8-7-15-20(25)26-11-27-21(15)28;1-11-14-6-7-25(20(14)24-10-23-11)21-17(27)16(26)19(29-21)18-15-5-4-13(22)9-12(15)3-2-8-28-18/h6-9,11-12,18-21,23,29-30H,4-5,10H2,1-3H3;6-9,11-12,18-21,23H,4-5,10H2,1-3H3;5-8,10-11,16-19,22,29-30H,3-4,9H2,1-2H3;4-7,9-10,16-19,21,26-27H,2-3,8H2,1H3/t2*18-,19-,20-,21-,23-;16-,17-,18-,19-,22-;16-,17+,18+,19-,21+/m1110/s1
• InChIKey: BSDNNPKVPLXEEB-WKCUDCGQSA-N
• XLogP: 14.51
• TPSA: 354.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.15
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 157445329) is 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-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](O)c1ccc(Cl)cc1CCCO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2CCCO)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is BSDNNPKVPLXEEB-WKCUDCGQSA-N. The full InChI is InChI=1S/C24H28ClN3O5.C24H26ClN3O4.C23H25Cl2N3O5.C21H22ClN3O4/c1-13-16-8-9-28(22(16)27-12-26-13)23-21-20(32-24(2,3)33-21)19(31-23)18(30)17-7-6-15(25)11-14(17)5-4-10-29;1-13-16-8-9-28(22(16)27-12-26-13)23-21-20(31-24(2,3)32-21)19(30-23)18-17-7-6-15(25)11-14(17)5-4-10-29-18;1-23(2)32-18-17(16(30)14-6-5-13(24)10-12(14)4-3-9-29)31-22(19(18)33-23)28-8-7-15-20(25)26-11-27-21(15)28;1-11-14-6-7-25(20(14)24-10-23-11)21-17(27)16(26)19(29-21)18-15-5-4-13(22)9-12(15)3-2-8-28-18/h6-9,11-12,18-21,23,29-30H,4-5,10H2,1-3H3;6-9,11-12,18-21,23H,4-5,10H2,1-3H3;5-8,10-11,16-19,22,29-30H,3-4,9H2,1-2H3;4-7,9-10,16-19,21,26-27H,2-3,8H2,1H3/t2*18-,19-,20-,21-,23-;16-,17-,18-,19-,22-;16-,17+,18+,19-,21+/m1110/s1.

What are the key properties of 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 1840.15 g/mol, XLogP of 14.51, 16 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]-5-chlorophenyl]propan-1-ol;7-[(3aR,4R,6R,6aR)-6-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;3-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorophenyl]propan-1-ol;(2S,3S,4R,5R)-2-[(1R)-7-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 157445329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).