4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane

C43H41FN5O9- — CID 172642358

About 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane

4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane (PubChem CID 172642358) has the molecular formula C43H41FN5O9- and a molecular weight of 790.83 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane.

Molecular Properties

• Compound Name: 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
• PubChem CID: 172642358
• Molecular Formula: C43H41FN5O9-
• Molecular Weight: 790.83 g/mol
• Exact Mass: 790.29
• IUPAC Name: 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane
• SMILES: C.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2OC(=O)CCC(=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H38FN5O9.CH4/c1-53-30-17-13-28(14-18-30)42(27-11-7-4-8-12-27,29-15-19-31(54-2)20-16-29)55-23-32-37(57-34(51)22-21-33(49)50)35(43)41(56-32)48-25-46-36-38(44-24-45-39(36)48)47-40(52)26-9-5-3-6-10-26;/h3-20,24-25,32,35,37,41H,21-23H2,1-2H3,(H,49,50)(H,44,45,47,52);1H4/p-1/t32-,35?,37+,41-;/m1./s1
• InChIKey: VHUHMVYEAARMHV-YHCFPLHYSA-M
• XLogP: 5.42
• TPSA: 176.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane?

The IUPAC name of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane (CID 172642358) is 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane.

What is the SMILES notation for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane?

The canonical SMILES for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane is C.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C(F)[C@H]2OC(=O)CCC(=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane?

The InChIKey is VHUHMVYEAARMHV-YHCFPLHYSA-M. The full InChI is InChI=1S/C42H38FN5O9.CH4/c1-53-30-17-13-28(14-18-30)42(27-11-7-4-8-12-27,29-15-19-31(54-2)20-16-29)55-23-32-37(57-34(51)22-21-33(49)50)35(43)41(56-32)48-25-46-36-38(44-24-45-39(36)48)47-40(52)26-9-5-3-6-10-26;/h3-20,24-25,32,35,37,41H,21-23H2,1-2H3,(H,49,50)(H,44,45,47,52);1H4/p-1/t32-,35?,37+,41-;/m1./s1.

What are the key properties of 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane?

4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane has a molecular weight of 790.83 g/mol, XLogP of 5.42, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-4-oxobutanoate;methane is sourced from PubChem (CID 172642358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).