O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane

C90H157N23O20S6Si6 — CID 161309270

About O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane

O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane (PubChem CID 161309270) has the molecular formula C90H157N23O20S6Si6 and a molecular weight of 2242.30 g/mol. Its IUPAC name is O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane.

Molecular Properties

• Compound Name: O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane
• PubChem CID: 161309270
• Molecular Formula: C90H157N23O20S6Si6
• Molecular Weight: 2242.30 g/mol
• Exact Mass: 2239.89
• IUPAC Name: O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane
• SMILES: C1CCOC1.CC.CSc1nn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2OC(=S)n2ccnc2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]3O2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@H](O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)[C@H](CO)O2)c2ncnc(N)c12
• InChI: InChI=1S/C27H43N7O5S2Si2.C23H43N5O5SSi2.C23H41N5O4SSi2.C11H16N6O5S2.C4H8O.C2H6/c1-15(2)42(16(3)4)35-12-19-21(38-43(39-42,17(5)6)18(7)8)22(37-27(40)33-11-10-29-14-33)26(36-19)34-24-20(25(32-34)41-9)23(28)30-13-31-24;1-13(2)35(30,14(3)4)33-36(15(5)6,16(7)8)32-17-10-19(31-18(17)11-29)28-22-20(23(27-28)34-9)21(24)25-12-26-22;1-13(2)34(14(3)4)29-11-18-17(31-35(32-34,15(5)6)16(7)8)10-19(30-18)28-22-20(23(27-28)33-9)21(24)25-12-26-22;1-23-11-8-9(12)14-4-15-10(8)17(16-11)7-2-5(18)6(22-7)3-21-24(13,19)20;1-2-4-5-3-1;1-2/h10-11,13-19,21-22,26H,12H2,1-9H3,(H2,28,30,31);12-19,29-30H,10-11H2,1-9H3,(H2,24,25,26);12-19H,10-11H2,1-9H3,(H2,24,25,26);4-7,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20);1-4H2;1-2H3/t19-,21+,22+,26+;2*17-,18-,19+;5-,6-,7+;;/m0000../s1
• InChIKey: VIRAQNFNVCCJGZ-KLRLFJNCSA-N
• XLogP: 15.92
• TPSA: 555.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.30
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane?

The IUPAC name of O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane (CID 161309270) is O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane.

What is the SMILES notation for O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane?

The canonical SMILES for O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane is C1CCOC1.CC.CSc1nn([C@@H]2O[C@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2OC(=S)n2ccnc2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@@H]3O2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12.CSc1nn([C@H]2C[C@H](O[Si](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)[C@H](CO)O2)c2ncnc(N)c12.

What is the InChIKey of O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane?

The InChIKey is VIRAQNFNVCCJGZ-KLRLFJNCSA-N. The full InChI is InChI=1S/C27H43N7O5S2Si2.C23H43N5O5SSi2.C23H41N5O4SSi2.C11H16N6O5S2.C4H8O.C2H6/c1-15(2)42(16(3)4)35-12-19-21(38-43(39-42,17(5)6)18(7)8)22(37-27(40)33-11-10-29-14-33)26(36-19)34-24-20(25(32-34)41-9)23(28)30-13-31-24;1-13(2)35(30,14(3)4)33-36(15(5)6,16(7)8)32-17-10-19(31-18(17)11-29)28-22-20(23(27-28)34-9)21(24)25-12-26-22;1-13(2)34(14(3)4)29-11-18-17(31-35(32-34,15(5)6)16(7)8)10-19(30-18)28-22-20(23(27-28)33-9)21(24)25-12-26-22;1-23-11-8-9(12)14-4-15-10(8)17(16-11)7-2-5(18)6(22-7)3-21-24(13,19)20;1-2-4-5-3-1;1-2/h10-11,13-19,21-22,26H,12H2,1-9H3,(H2,28,30,31);12-19,29-30H,10-11H2,1-9H3,(H2,24,25,26);12-19H,10-11H2,1-9H3,(H2,24,25,26);4-7,18H,2-3H2,1H3,(H2,12,14,15)(H2,13,19,20);1-4H2;1-2H3/t19-,21+,22+,26+;2*17-,18-,19+;5-,6-,7+;;/m0000../s1.

What are the key properties of O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane?

O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane has a molecular weight of 2242.30 g/mol, XLogP of 15.92, 29 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(6aS,8R,9R,9aR)-8-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] imidazole-1-carbothioate;1-[(6aS,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-[[hydroxy-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl sulfamate;ethane;oxolane is sourced from PubChem (CID 161309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).