N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C28H31N7O4 — CID 145082368

About N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 145082368) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 145082368
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCCO)ncnc54)cc3)c(C)c2)C(=O)O1
• InChI: InChI=1S/C28H31N7O4/c1-18-12-22(35-15-23(39-28(35)38)13-30-19(2)37)8-9-24(18)21-6-4-20(5-7-21)14-34-17-33-25-26(29-10-3-11-36)31-16-32-27(25)34/h4-9,12,16-17,23,36H,3,10-11,13-15H2,1-2H3,(H,30,37)(H,29,31,32)
• InChIKey: QUZRUMKOPRWYTD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 145082368) is N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCCO)ncnc54)cc3)c(C)c2)C(=O)O1.

What is the InChIKey of N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is QUZRUMKOPRWYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-12-22(35-15-23(39-28(35)38)13-30-19(2)37)8-9-24(18)21-6-4-20(5-7-21)14-34-17-33-25-26(29-10-3-11-36)31-16-32-27(25)34/h4-9,12,16-17,23,36H,3,10-11,13-15H2,1-2H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 529.60 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 145082368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).