methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate

C21H33N5O6Si — CID 122389250

About methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate

methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate (PubChem CID 122389250) has the molecular formula C21H33N5O6Si and a molecular weight of 479.61 g/mol. Its IUPAC name is methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate
• PubChem CID: 122389250
• Molecular Formula: C21H33N5O6Si
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.22
• IUPAC Name: methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate
• SMILES: COC(=O)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C21H33N5O6Si/c1-20(2,3)33(7,8)29-9-11-13-14(32-21(4,5)31-13)18(30-11)26-16-12(15(22)23-10-24-16)25-17(26)19(27)28-6/h10-11,13-14,18H,9H2,1-8H3,(H2,22,23,24)/t11-,13-,14-,18-/m1/s1
• InChIKey: WOGPOEZBANGOTO-XWXWGSFUSA-N
• XLogP: 2.63
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate?

The IUPAC name of methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate (CID 122389250) is methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate.

What is the SMILES notation for methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate?

The canonical SMILES for methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate is COC(=O)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate?

The InChIKey is WOGPOEZBANGOTO-XWXWGSFUSA-N. The full InChI is InChI=1S/C21H33N5O6Si/c1-20(2,3)33(7,8)29-9-11-13-14(32-21(4,5)31-13)18(30-11)26-16-12(15(22)23-10-24-16)25-17(26)19(27)28-6/h10-11,13-14,18H,9H2,1-8H3,(H2,22,23,24)/t11-,13-,14-,18-/m1/s1.

What are the key properties of methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate?

methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-8-carboxylate is sourced from PubChem (CID 122389250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).