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

C27H28FN7O4 — CID 23403952

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

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403952) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 23403952
• Molecular Formula: C27H28FN7O4
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(Cn4cnc5c(NCCCO)ncnc54)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C27H28FN7O4/c1-17(37)30-12-21-14-35(27(38)39-21)20-7-8-22(23(28)11-20)19-5-3-18(4-6-19)13-34-16-33-24-25(29-9-2-10-36)31-15-32-26(24)34/h3-8,11,15-16,21,36H,2,9-10,12-14H2,1H3,(H,30,37)(H,29,31,32)/t21-/m0/s1
• InChIKey: DEOMFHYXSYYOCI-NRFANRHFSA-N
• XLogP: 2.94
• 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	533.56
LogP ≤ 5	2.94
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-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403952) is N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

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

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

The InChIKey is DEOMFHYXSYYOCI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28FN7O4/c1-17(37)30-12-21-14-35(27(38)39-21)20-7-8-22(23(28)11-20)19-5-3-18(4-6-19)13-34-16-33-24-25(29-9-2-10-36)31-15-32-26(24)34/h3-8,11,15-16,21,36H,2,9-10,12-14H2,1H3,(H,30,37)(H,29,31,32)/t21-/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 533.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[[6-(3-hydroxypropylamino)purin-9-yl]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).