1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one

C32H51N5O4Si2 — CID 10258413

About 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one

1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one (PubChem CID 10258413) has the molecular formula C32H51N5O4Si2 and a molecular weight of 625.96 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one
• PubChem CID: 10258413
• Molecular Formula: C32H51N5O4Si2
• Molecular Weight: 625.96 g/mol
• Exact Mass: 625.35
• IUPAC Name: 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCc1ccccc1
• InChI: InChI=1S/C32H51N5O4Si2/c1-31(2,3)42(7,8)39-19-25-24(18-23(38)17-16-22-14-12-11-13-15-22)27(41-43(9,10)32(4,5)6)30(40-25)37-21-36-26-28(33)34-20-35-29(26)37/h11-15,20-21,24-25,27,30H,16-19H2,1-10H3,(H2,33,34,35)/t24-,25-,27-,30-/m1/s1
• InChIKey: BHHLNOYIZGTYGD-QNYAKKFESA-N
• XLogP: 6.93
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.96
LogP ≤ 5	6.93
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-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one?

The IUPAC name of 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one (CID 10258413) is 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one.

What is the SMILES notation for 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one?

The canonical SMILES for 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)CCc1ccccc1.

What is the InChIKey of 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one?

The InChIKey is BHHLNOYIZGTYGD-QNYAKKFESA-N. The full InChI is InChI=1S/C32H51N5O4Si2/c1-31(2,3)42(7,8)39-19-25-24(18-23(38)17-16-22-14-12-11-13-15-22)27(41-43(9,10)32(4,5)6)30(40-25)37-21-36-26-28(33)34-20-35-29(26)37/h11-15,20-21,24-25,27,30H,16-19H2,1-10H3,(H2,33,34,35)/t24-,25-,27-,30-/m1/s1.

What are the key properties of 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one?

1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one has a molecular weight of 625.96 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 10258413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).