7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C86H89Cl5N12O20 — CID 157101649

About 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 157101649) has the molecular formula C86H89Cl5N12O20 and a molecular weight of 1787.99 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 157101649
• Molecular Formula: C86H89Cl5N12O20
• Molecular Weight: 1787.99 g/mol
• Exact Mass: 1784.48
• IUPAC Name: 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-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)cc1CO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2CO)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C23H24ClN3O5.C22H24ClN3O5.C21H21Cl2N3O5.C20H20ClN3O5/c1-12-15-6-7-27(21(15)26-10-25-12)22-20-19(31-23(2,3)32-20)18(30-22)17-16-5-4-14(24)8-13(16)9-28-11-29-17;1-11-14-6-7-26(20(14)25-10-24-11)21-19-18(30-22(2,3)31-19)17(29-21)16(28)15-5-4-13(23)8-12(15)9-27;1-21(2)30-16-15(14(28)12-4-3-11(22)7-10(12)8-27)29-20(17(16)31-21)26-6-5-13-18(23)24-9-25-19(13)26;1-10-13-4-5-24(19(13)23-8-22-10)20-16(26)15(25)18(29-20)17-14-3-2-12(21)6-11(14)7-27-9-28-17/h4-8,10,17-20,22H,9,11H2,1-3H3;4-8,10,16-19,21,27-28H,9H2,1-3H3;3-7,9,14-17,20,27-28H,8H2,1-2H3;2-6,8,15-18,20,25-26H,7,9H2,1H3/t17-,18-,19-,20-,22-;16-,17-,18-,19-,21-;14-,15-,16-,17-,20-;15-,16+,17+,18-,20+/m1110/s1
• InChIKey: AFVFRFRTPUAIQJ-OMZGRKDESA-N
• XLogP: 12.73
• TPSA: 373.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.99
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 157101649) is 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-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)cc1CO.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2CO)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is AFVFRFRTPUAIQJ-OMZGRKDESA-N. The full InChI is InChI=1S/C23H24ClN3O5.C22H24ClN3O5.C21H21Cl2N3O5.C20H20ClN3O5/c1-12-15-6-7-27(21(15)26-10-25-12)22-20-19(31-23(2,3)32-20)18(30-22)17-16-5-4-14(24)8-13(16)9-28-11-29-17;1-11-14-6-7-26(20(14)25-10-24-11)21-19-18(30-22(2,3)31-19)17(29-21)16(28)15-5-4-13(23)8-12(15)9-27;1-21(2)30-16-15(14(28)12-4-3-11(22)7-10(12)8-27)29-20(17(16)31-21)26-6-5-13-18(23)24-9-25-19(13)26;1-10-13-4-5-24(19(13)23-8-22-10)20-16(26)15(25)18(29-20)17-14-3-2-12(21)6-11(14)7-27-9-28-17/h4-8,10,17-20,22H,9,11H2,1-3H3;4-8,10,16-19,21,27-28H,9H2,1-3H3;3-7,9,14-17,20,27-28H,8H2,1-2H3;2-6,8,15-18,20,25-26H,7,9H2,1H3/t17-,18-,19-,20-,22-;16-,17-,18-,19-,21-;14-,15-,16-,17-,20-;15-,16+,17+,18-,20+/m1110/s1.

What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 1787.99 g/mol, XLogP of 12.73, 12 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[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-2-(hydroxymethyl)phenyl]methanol;(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]-[4-chloro-2-(hydroxymethyl)phenyl]methanol;(2S,3S,4R,5R)-2-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 157101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).