O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate

C22H34N8O3SSi — CID 146020122

About O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate

O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate (PubChem CID 146020122) has the molecular formula C22H34N8O3SSi and a molecular weight of 518.72 g/mol. Its IUPAC name is O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate
• PubChem CID: 146020122
• Molecular Formula: C22H34N8O3SSi
• Molecular Weight: 518.72 g/mol
• Exact Mass: 518.22
• IUPAC Name: O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate
• SMILES: CN(C)[C@H]1[C@H](OC(=S)n2ccnc2)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H34N8O3SSi/c1-22(2,3)35(6,7)31-10-14-16(28(4)5)17(33-21(34)29-9-8-24-12-29)20(32-14)30-13-27-15-18(23)25-11-26-19(15)30/h8-9,11-14,16-17,20H,10H2,1-7H3,(H2,23,25,26)/t14-,16-,17+,20-/m1/s1
• InChIKey: OIADCNDULLWSLX-DFYYWFRZSA-N
• XLogP: 2.67
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.72
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate?

The IUPAC name of O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate (CID 146020122) is O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate.

What is the SMILES notation for O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate?

The canonical SMILES for O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate is CN(C)[C@H]1[C@H](OC(=S)n2ccnc2)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate?

The InChIKey is OIADCNDULLWSLX-DFYYWFRZSA-N. The full InChI is InChI=1S/C22H34N8O3SSi/c1-22(2,3)35(6,7)31-10-14-16(28(4)5)17(33-21(34)29-9-8-24-12-29)20(32-14)30-13-27-15-18(23)25-11-26-19(15)30/h8-9,11-14,16-17,20H,10H2,1-7H3,(H2,23,25,26)/t14-,16-,17+,20-/m1/s1.

What are the key properties of O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate?

O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate has a molecular weight of 518.72 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 146020122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).