2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

C35H61N5O5Si3 — CID 135491703

About 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 135491703) has the molecular formula C35H61N5O5Si3 and a molecular weight of 716.16 g/mol. Its IUPAC name is 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 135491703
• Molecular Formula: C35H61N5O5Si3
• Molecular Weight: 716.16 g/mol
• Exact Mass: 715.40
• IUPAC Name: 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(=O)[nH]c(NCc4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H61N5O5Si3/c1-33(2,3)46(10,11)42-22-25-27(44-47(12,13)34(4,5)6)28(45-48(14,15)35(7,8)9)31(43-25)40-23-37-26-29(40)38-32(39-30(26)41)36-21-24-19-17-16-18-20-24/h16-20,23,25,27-28,31H,21-22H2,1-15H3,(H2,36,38,39,41)
• InChIKey: AGALEEVUBIOKBR-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.16
LogP ≤ 5	8.43
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 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 135491703) is 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)OCC1OC(n2cnc3c(=O)[nH]c(NCc4ccccc4)nc32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is AGALEEVUBIOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N5O5Si3/c1-33(2,3)46(10,11)42-22-25-27(44-47(12,13)34(4,5)6)28(45-48(14,15)35(7,8)9)31(43-25)40-23-37-26-29(40)38-32(39-30(26)41)36-21-24-19-17-16-18-20-24/h16-20,23,25,27-28,31H,21-22H2,1-15H3,(H2,36,38,39,41).

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

2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 716.16 g/mol, XLogP of 8.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).