[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate

C43H43N5O6Si — CID 101263194

About [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate

[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate (PubChem CID 101263194) has the molecular formula C43H43N5O6Si and a molecular weight of 753.93 g/mol. Its IUPAC name is [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
• PubChem CID: 101263194
• Molecular Formula: C43H43N5O6Si
• Molecular Weight: 753.93 g/mol
• Exact Mass: 753.30
• IUPAC Name: [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@]2(c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C43H43N5O6Si/c1-29(49)52-37-34(26-51-55(42(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)54-43(31-19-11-6-12-20-31)25-35(53-38(37)43)48-28-46-36-39(44-27-45-40(36)48)47-41(50)30-17-9-5-10-18-30/h5-24,27-28,34-35,37-38H,25-26H2,1-4H3,(H,44,45,47,50)/t34-,35+,37-,38-,43+/m1/s1
• InChIKey: DEQWIHYGMCAXFS-CMZZFHODSA-N
• XLogP: 6.17
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.93
LogP ≤ 5	6.17
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 [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The IUPAC name of [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate (CID 101263194) is [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate.

What is the SMILES notation for [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The canonical SMILES for [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate is CC(=O)O[C@H]1[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@]2(c2ccccc2)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

The InChIKey is DEQWIHYGMCAXFS-CMZZFHODSA-N. The full InChI is InChI=1S/C43H43N5O6Si/c1-29(49)52-37-34(26-51-55(42(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)54-43(31-19-11-6-12-20-31)25-35(53-38(37)43)48-28-46-36-39(44-27-45-40(36)48)47-41(50)30-17-9-5-10-18-30/h5-24,27-28,34-35,37-38H,25-26H2,1-4H3,(H,44,45,47,50)/t34-,35+,37-,38-,43+/m1/s1.

What are the key properties of [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate?

[(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate has a molecular weight of 753.93 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3aS,5R,6R,6aR)-2-(6-benzamidopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3a-phenyl-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 101263194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).