1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H41N5O4SSi — CID 153295346

About 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 153295346) has the molecular formula C24H41N5O4SSi and a molecular weight of 523.78 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 153295346
• Molecular Formula: C24H41N5O4SSi
• Molecular Weight: 523.78 g/mol
• Exact Mass: 523.26
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CSCc1nn([C@@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
• InChI: InChI=1S/C24H41N5O4SSi/c1-13(2)35(14(3)4,15(5)6)30-10-17-19-20(33-24(7,8)32-19)23(31-17)29-22-18(16(28-29)11-34-9)21(25)26-12-27-22/h12-15,17,19-20,23H,10-11H2,1-9H3,(H2,25,26,27)/t17-,19-,20-,23-/m1/s1
• InChIKey: OULKTQDIGKFLGT-ZDXOVATRSA-N
• XLogP: 4.88
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 153295346) is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CSCc1nn([C@@H]2O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is OULKTQDIGKFLGT-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H41N5O4SSi/c1-13(2)35(14(3)4,15(5)6)30-10-17-19-20(33-24(7,8)32-19)23(31-17)29-22-18(16(28-29)11-34-9)21(25)26-12-27-22/h12-15,17,19-20,23H,10-11H2,1-9H3,(H2,25,26,27)/t17-,19-,20-,23-/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 523.78 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(methylsulfanylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153295346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).