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

C28H38N6O5Si — CID 58992499

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

1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea (PubChem CID 58992499) has the molecular formula C28H38N6O5Si and a molecular weight of 566.74 g/mol. Its IUPAC name is 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
• PubChem CID: 58992499
• Molecular Formula: C28H38N6O5Si
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.27
• IUPAC Name: 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C28H38N6O5Si/c1-7-29-27(35)33-24-21-25(31-16-30-24)34(17-32-21)26-23-22(19(37-26)15-36-40(5,6)28(2,3)4)38-20(39-23)14-13-18-11-9-8-10-12-18/h8-14,16-17,19-20,22-23,26H,7,15H2,1-6H3,(H2,29,30,31,33,35)/b14-13+/t19-,20+,22?,23+,26-/m1/s1
• InChIKey: SXRWASITGHMUBY-BRAXDVJXSA-N
• XLogP: 4.71
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	4.71
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-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

The IUPAC name of 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea (CID 58992499) is 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-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-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea?

The canonical SMILES for 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea is CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)C2O[C@H](/C=C/c3ccccc3)O[C@@H]21.

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

The InChIKey is SXRWASITGHMUBY-BRAXDVJXSA-N. The full InChI is InChI=1S/C28H38N6O5Si/c1-7-29-27(35)33-24-21-25(31-16-30-24)34(17-32-21)26-23-22(19(37-26)15-36-40(5,6)28(2,3)4)38-20(39-23)14-13-18-11-9-8-10-12-18/h8-14,16-17,19-20,22-23,26H,7,15H2,1-6H3,(H2,29,30,31,33,35)/b14-13+/t19-,20+,22?,23+,26-/m1/s1.

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

1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea has a molecular weight of 566.74 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(2S,3aS,4R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea is sourced from PubChem (CID 58992499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).