ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

C34H61N7O6Si3 — CID 71172174

About ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate (PubChem CID 71172174) has the molecular formula C34H61N7O6Si3 and a molecular weight of 748.16 g/mol. Its IUPAC name is ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
• PubChem CID: 71172174
• Molecular Formula: C34H61N7O6Si3
• Molecular Weight: 748.16 g/mol
• Exact Mass: 747.40
• IUPAC Name: ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2nc(N)c3ncn(C4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)c1
• InChI: InChI=1S/C34H61N7O6Si3/c1-15-45-30(42)22-18-37-41(19-22)31-38-27(35)26-28(39-31)40(21-36-26)29-24(17-34(7,8)49(11,12)44)23(16-33(5,6)48(9,10)43)25(47-29)20-46-50(13,14)32(2,3)4/h18-19,21,23-25,29,43-44H,15-17,20H2,1-14H3,(H2,35,38,39)/t23-,24+,25+,29?/m0/s1
• InChIKey: CRZYKDKRLLZDRA-MZQBFPAXSA-N
• XLogP: 6.66
• TPSA: 172.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.16
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate (CID 71172174) is ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(N)c3ncn(C4O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H]4CC(C)(C)[Si](C)(C)O)c3n2)c1.

What is the InChIKey of ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?

The InChIKey is CRZYKDKRLLZDRA-MZQBFPAXSA-N. The full InChI is InChI=1S/C34H61N7O6Si3/c1-15-45-30(42)22-18-37-41(19-22)31-38-27(35)26-28(39-31)40(21-36-26)29-24(17-34(7,8)49(11,12)44)23(16-33(5,6)48(9,10)43)25(47-29)20-46-50(13,14)32(2,3)4/h18-19,21,23-25,29,43-44H,15-17,20H2,1-14H3,(H2,35,38,39)/t23-,24+,25+,29?/m0/s1.

What are the key properties of ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate?

ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 748.16 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-amino-9-[(3R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-bis[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 71172174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).