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

C42H44N5O8PS — CID 136693311

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)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(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 136693311) has the molecular formula C42H44N5O8PS and a molecular weight of 809.88 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)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(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 136693311
• Molecular Formula: C42H44N5O8PS
• Molecular Weight: 809.88 g/mol
• Exact Mass: 809.26
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)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]2OP(C)(=O)Sc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H44N5O8PS/c1-27(2)39(48)45-41-44-38-37(40(49)46-41)43-26-47(38)36-24-34(55-56(5,50)57-33-14-10-7-11-15-33)35(54-36)25-53-42(28-12-8-6-9-13-28,29-16-20-31(51-3)21-17-29)30-18-22-32(52-4)23-19-30/h6-23,26-27,34-36H,24-25H2,1-5H3,(H2,44,45,46,48,49)/t34-,35+,36+,56?/m0/s1
• InChIKey: FBTMDJIZJOFKLD-MICLYWDSSA-N
• XLogP: 8.03
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.88
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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(phenylsulfanyl)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(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 136693311) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)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(phenylsulfanyl)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(phenylsulfanyl)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]2OP(C)(=O)Sc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is FBTMDJIZJOFKLD-MICLYWDSSA-N. The full InChI is InChI=1S/C42H44N5O8PS/c1-27(2)39(48)45-41-44-38-37(40(49)46-41)43-26-47(38)36-24-34(55-56(5,50)57-33-14-10-7-11-15-33)35(54-36)25-53-42(28-12-8-6-9-13-28,29-16-20-31(51-3)21-17-29)30-18-22-32(52-4)23-19-30/h6-23,26-27,34-36H,24-25H2,1-5H3,(H2,44,45,46,48,49)/t34-,35+,36+,56?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(phenylsulfanyl)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(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 809.88 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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(phenylsulfanyl)phosphoryl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).