4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile

C29H45N7O3Si2 — CID 101489571

About 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile

4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile (PubChem CID 101489571) has the molecular formula C29H45N7O3Si2 and a molecular weight of 595.90 g/mol. Its IUPAC name is 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile
• PubChem CID: 101489571
• Molecular Formula: C29H45N7O3Si2
• Molecular Weight: 595.90 g/mol
• Exact Mass: 595.31
• IUPAC Name: 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(C#N)cc4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H45N7O3Si2/c1-28(2,3)40(7,8)37-17-22-21(39-41(9,10)29(4,5)6)15-23(38-22)36-18-32-24-25(34-27(31)35-26(24)36)33-20-13-11-19(16-30)12-14-20/h11-14,18,21-23H,15,17H2,1-10H3,(H3,31,33,34,35)/t21-,22+,23+/m0/s1
• InChIKey: IZWPQRXULXNCDL-YTFSRNRJSA-N
• XLogP: 6.72
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile?

The IUPAC name of 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile (CID 101489571) is 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile?

The canonical SMILES for 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(Nc4ccc(C#N)cc4)nc(N)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile?

The InChIKey is IZWPQRXULXNCDL-YTFSRNRJSA-N. The full InChI is InChI=1S/C29H45N7O3Si2/c1-28(2,3)40(7,8)37-17-22-21(39-41(9,10)29(4,5)6)15-23(38-22)36-18-32-24-25(34-27(31)35-26(24)36)33-20-13-11-19(16-30)12-14-20/h11-14,18,21-23H,15,17H2,1-10H3,(H3,31,33,34,35)/t21-,22+,23+/m0/s1.

What are the key properties of 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile?

4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile has a molecular weight of 595.90 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]benzonitrile is sourced from PubChem (CID 101489571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).