[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate

C41H39N6O9P — CID 11216542

About [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate (PubChem CID 11216542) has the molecular formula C41H39N6O9P and a molecular weight of 790.77 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
• PubChem CID: 11216542
• Molecular Formula: C41H39N6O9P
• Molecular Weight: 790.77 g/mol
• Exact Mass: 790.25
• IUPAC Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(O)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H39N6O9P/c1-51-32-18-14-30(15-19-32)41(29-12-7-4-8-13-29,31-16-20-33(52-2)21-17-31)53-25-35-34(56-57(49,50)54-23-9-22-42)24-36(55-35)47-27-45-37-38(43-26-44-39(37)47)46-40(48)28-10-5-3-6-11-28/h3-8,10-21,26-27,34-36H,9,23-25H2,1-2H3,(H,49,50)(H,43,44,46,48)/t34-,35+,36+/m0/s1
• InChIKey: GVJYCYIQUSHMRT-LIVOIKKVSA-N
• XLogP: 6.81
• TPSA: 189.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.77
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate (CID 11216542) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=O)(O)OCCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate?

The InChIKey is GVJYCYIQUSHMRT-LIVOIKKVSA-N. The full InChI is InChI=1S/C41H39N6O9P/c1-51-32-18-14-30(15-19-32)41(29-12-7-4-8-13-29,31-16-20-33(52-2)21-17-31)53-25-35-34(56-57(49,50)54-23-9-22-42)24-36(55-35)47-27-45-37-38(43-26-44-39(37)47)46-40(48)28-10-5-3-6-11-28/h3-8,10-21,26-27,34-36H,9,23-25H2,1-2H3,(H,49,50)(H,43,44,46,48)/t34-,35+,36+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate has a molecular weight of 790.77 g/mol, XLogP of 6.81, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate is sourced from PubChem (CID 11216542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).