1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid

C37H65N7O6Si3 — CID 76629957

About 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid

1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 76629957) has the molecular formula C37H65N7O6Si3 and a molecular weight of 788.23 g/mol. Its IUPAC name is 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid
• PubChem CID: 76629957
• Molecular Formula: C37H65N7O6Si3
• Molecular Weight: 788.23 g/mol
• Exact Mass: 787.43
• IUPAC Name: 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(NC4CCCC4)nc(-n4cc(C(=O)O)cn4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H65N7O6Si3/c1-35(2,3)51(10,11)47-22-26-28(49-52(12,13)36(4,5)6)29(50-53(14,15)37(7,8)9)32(48-26)43-23-38-27-30(40-25-18-16-17-19-25)41-34(42-31(27)43)44-21-24(20-39-44)33(45)46/h20-21,23,25-26,28-29,32H,16-19,22H2,1-15H3,(H,45,46)(H,40,41,42)
• InChIKey: STDIQQBXRFPOKN-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 147.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.23
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid (CID 76629957) is 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(NC4CCCC4)nc(-n4cc(C(=O)O)cn4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid?

The InChIKey is STDIQQBXRFPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N7O6Si3/c1-35(2,3)51(10,11)47-22-26-28(49-52(12,13)36(4,5)6)29(50-53(14,15)37(7,8)9)32(48-26)43-23-38-27-30(40-25-18-16-17-19-25)41-34(42-31(27)43)44-21-24(20-39-44)33(45)46/h20-21,23,25-26,28-29,32H,16-19,22H2,1-15H3,(H,45,46)(H,40,41,42).

What are the key properties of 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid?

1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 788.23 g/mol, XLogP of 8.76, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(cyclopentylamino)purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 76629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).