N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C37H42N5O8PSe — CID 135469233

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 135469233) has the molecular formula C37H42N5O8PSe and a molecular weight of 794.70 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 135469233
• Molecular Formula: C37H42N5O8PSe
• Molecular Weight: 794.70 g/mol
• Exact Mass: 795.19
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2O[P@](C)(=O)[Se]C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H42N5O8PSe/c1-23(2)34(43)40-36-39-33-32(35(44)41-36)38-22-42(33)31-20-29(50-51(5,45)52-6)30(49-31)21-48-37(24-10-8-7-9-11-24,25-12-16-27(46-3)17-13-25)26-14-18-28(47-4)19-15-26/h7-19,22-23,29-31H,20-21H2,1-6H3,(H2,39,40,41,43,44)/t29-,30+,31+,51-/m0/s1
• InChIKey: SUFVQPMSPSTCBE-OVGCUIDXSA-N
• XLogP: 5.99
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 135469233) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2O[P@](C)(=O)[Se]C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is SUFVQPMSPSTCBE-OVGCUIDXSA-N. The full InChI is InChI=1S/C37H42N5O8PSe/c1-23(2)34(43)40-36-39-33-32(35(44)41-36)38-22-42(33)31-20-29(50-51(5,45)52-6)30(49-31)21-48-37(24-10-8-7-9-11-24,25-12-16-27(46-3)17-13-25)26-14-18-28(47-4)19-15-26/h7-19,22-23,29-31H,20-21H2,1-6H3,(H2,39,40,41,43,44)/t29-,30+,31+,51-/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 794.70 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 135469233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).