1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone

C32H49N5O4Si2 — CID 24859607

About 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone

1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone (PubChem CID 24859607) has the molecular formula C32H49N5O4Si2 and a molecular weight of 623.95 g/mol. Its IUPAC name is 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone
• PubChem CID: 24859607
• Molecular Formula: C32H49N5O4Si2
• Molecular Weight: 623.95 g/mol
• Exact Mass: 623.33
• IUPAC Name: 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(/C=C/c2nc3c(N)ncnc3n2[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1
• InChI: InChI=1S/C32H49N5O4Si2/c1-21(38)23-15-12-22(13-16-23)14-17-26-36-28-29(33)34-20-35-30(28)37(26)27-18-24(41-43(10,11)32(5,6)7)25(40-27)19-39-42(8,9)31(2,3)4/h12-17,20,24-25,27H,18-19H2,1-11H3,(H2,33,34,35)/b17-14+/t24-,25+,27+/m0/s1
• InChIKey: UFGRAOHWZNBRQF-MWBXRYKVSA-N
• XLogP: 7.48
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.95
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
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 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone?

The IUPAC name of 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone (CID 24859607) is 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone is CC(=O)c1ccc(/C=C/c2nc3c(N)ncnc3n2[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)cc1.

What is the InChIKey of 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone?

The InChIKey is UFGRAOHWZNBRQF-MWBXRYKVSA-N. The full InChI is InChI=1S/C32H49N5O4Si2/c1-21(38)23-15-12-22(13-16-23)14-17-26-36-28-29(33)34-20-35-30(28)37(26)27-18-24(41-43(10,11)32(5,6)7)25(40-27)19-39-42(8,9)31(2,3)4/h12-17,20,24-25,27H,18-19H2,1-11H3,(H2,33,34,35)/b17-14+/t24-,25+,27+/m0/s1.

What are the key properties of 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone?

1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone has a molecular weight of 623.95 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[6-amino-9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-8-yl]ethenyl]phenyl]ethanone is sourced from PubChem (CID 24859607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).