[(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate

C32H49N5O8SSi2 — CID 175942514

About [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate

[(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate (PubChem CID 175942514) has the molecular formula C32H49N5O8SSi2 and a molecular weight of 720.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate
• PubChem CID: 175942514
• Molecular Formula: C32H49N5O8SSi2
• Molecular Weight: 720.01 g/mol
• Exact Mass: 719.28
• IUPAC Name: [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate
• SMILES: CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(C)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1C(=O)c1ccccc1
• InChI: InChI=1S/C32H49N5O8SSi2/c1-20(38)34-30-35-26-23(28(40)37(30)27(39)21-16-14-13-15-17-21)33-19-36(26)29-25(45-48(11,12)32(5,6)7)24(44-46(8)41)22(43-29)18-42-47(9,10)31(2,3)4/h13-17,19,22,24-25,29H,18H2,1-12H3,(H,34,35,38)/t22-,24-,25-,29-,46?/m1/s1
• InChIKey: HIVRHXOSYDDKCO-SKNNAOROSA-N
• XLogP: 5.23
• TPSA: 152.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.01
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
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 [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate?

The IUPAC name of [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate (CID 175942514) is [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate is CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OS(C)=O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1C(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate?

The InChIKey is HIVRHXOSYDDKCO-SKNNAOROSA-N. The full InChI is InChI=1S/C32H49N5O8SSi2/c1-20(38)34-30-35-26-23(28(40)37(30)27(39)21-16-14-13-15-17-21)33-19-36(26)29-25(45-48(11,12)32(5,6)7)24(44-46(8)41)22(43-29)18-42-47(9,10)31(2,3)4/h13-17,19,22,24-25,29H,18H2,1-12H3,(H,34,35,38)/t22-,24-,25-,29-,46?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate?

[(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate has a molecular weight of 720.01 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(2-acetamido-1-benzoyl-6-oxopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] methanesulfinate is sourced from PubChem (CID 175942514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).