(2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid

C24H31F3N7O7P — CID 57397631

About (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 57397631) has the molecular formula C24H31F3N7O7P and a molecular weight of 617.52 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 57397631
• Molecular Formula: C24H31F3N7O7P
• Molecular Weight: 617.52 g/mol
• Exact Mass: 617.20
• IUPAC Name: (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CNC(=O)[C@@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H30N7O5P.C2HF3O2/c1-14(2)8-25-22(30)18(23)7-15-3-5-16(6-4-15)34-35(31)13-32-17(10-33-35)9-29-12-28-19-20(24)26-11-27-21(19)29;3-2(4,5)1(6)7/h3-6,11-12,14,17-18H,7-10,13,23H2,1-2H3,(H,25,30)(H2,24,26,27);(H,6,7)/t17-,18-,35?;/m0./s1
• InChIKey: LQACYGUPENCSNP-JLKJMCSVSA-N
• XLogP: 2.33
• TPSA: 206.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid (CID 57397631) is (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid is CC(C)CNC(=O)[C@@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LQACYGUPENCSNP-JLKJMCSVSA-N. The full InChI is InChI=1S/C22H30N7O5P.C2HF3O2/c1-14(2)8-25-22(30)18(23)7-15-3-5-16(6-4-15)34-35(31)13-32-17(10-33-35)9-29-12-28-19-20(24)26-11-27-21(19)29;3-2(4,5)1(6)7/h3-6,11-12,14,17-18H,7-10,13,23H2,1-2H3,(H,25,30)(H2,24,26,27);(H,6,7)/t17-,18-,35?;/m0./s1.

What are the key properties of (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 617.52 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57397631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).