methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate

C32H39N5O6Si — CID 10651483

About methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate

methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate (PubChem CID 10651483) has the molecular formula C32H39N5O6Si and a molecular weight of 617.78 g/mol. Its IUPAC name is methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
• PubChem CID: 10651483
• Molecular Formula: C32H39N5O6Si
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.27
• IUPAC Name: methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
• SMILES: COC(=O)[C@]1(COCc2ccccc2)O[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H39N5O6Si/c1-31(2,3)44(5,6)43-24-17-25(42-32(24,30(39)40-4)19-41-18-22-13-9-7-10-14-22)37-21-35-26-27(33-20-34-28(26)37)36-29(38)23-15-11-8-12-16-23/h7-16,20-21,24-25H,17-19H2,1-6H3,(H,33,34,36,38)/t24-,25-,32+/m0/s1
• InChIKey: HWBBODOLSBCCAV-PNRGXICFSA-N
• XLogP: 5.52
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
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 methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate?

The IUPAC name of methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate (CID 10651483) is methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)O[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate?

The InChIKey is HWBBODOLSBCCAV-PNRGXICFSA-N. The full InChI is InChI=1S/C32H39N5O6Si/c1-31(2,3)44(5,6)43-24-17-25(42-32(24,30(39)40-4)19-41-18-22-13-9-7-10-14-22)37-21-35-26-27(33-20-34-28(26)37)36-29(38)23-15-11-8-12-16-23/h7-16,20-21,24-25H,17-19H2,1-6H3,(H,33,34,36,38)/t24-,25-,32+/m0/s1.

What are the key properties of methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate?

methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate has a molecular weight of 617.78 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5S)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 10651483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).