1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea

C26H35FN6O5Si — CID 68982666

About 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea

1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea (PubChem CID 68982666) has the molecular formula C26H35FN6O5Si and a molecular weight of 558.69 g/mol. Its IUPAC name is 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
• PubChem CID: 68982666
• Molecular Formula: C26H35FN6O5Si
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2C1OC(CO[Si](C)(C)C(C)(C)C)C2OC(c3ccc(F)cc3)OC21
• InChI: InChI=1S/C26H35FN6O5Si/c1-7-28-25(34)32-21-18-22(30-13-29-21)33(14-31-18)23-20-19(17(36-23)12-35-39(5,6)26(2,3)4)37-24(38-20)15-8-10-16(27)11-9-15/h8-11,13-14,17,19-20,23-24H,7,12H2,1-6H3,(H2,28,29,30,32,34)
• InChIKey: DGJVJJWPMGIZPX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

The IUPAC name of 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea (CID 68982666) is 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea.

What is the SMILES notation for 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

The canonical SMILES for 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CO[Si](C)(C)C(C)(C)C)C2OC(c3ccc(F)cc3)OC21.

What is the InChIKey of 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

The InChIKey is DGJVJJWPMGIZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O5Si/c1-7-28-25(34)32-21-18-22(30-13-29-21)33(14-31-18)23-20-19(17(36-23)12-35-39(5,6)26(2,3)4)37-24(38-20)15-8-10-16(27)11-9-15/h8-11,13-14,17,19-20,23-24H,7,12H2,1-6H3,(H2,28,29,30,32,34).

What are the key properties of 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea has a molecular weight of 558.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-fluorophenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea is sourced from PubChem (CID 68982666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).