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

C22H31ClN7O5P — CID 53465456

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

(2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride (PubChem CID 53465456) has the molecular formula C22H31ClN7O5P and a molecular weight of 539.96 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride
• PubChem CID: 53465456
• Molecular Formula: C22H31ClN7O5P
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.18
• IUPAC Name: (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride
• SMILES: CC(C)CNC(=O)[C@@H](N)Cc1ccc(O[P@@]2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1.Cl
• InChI: InChI=1S/C22H30N7O5P.ClH/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;/h3-6,11-12,14,17-18H,7-10,13,23H2,1-2H3,(H,25,30)(H2,24,26,27);1H/t17-,18-,35+;/m0./s1
• InChIKey: VQXWEPQZEMMWHA-FSPKQRQJSA-N
• XLogP: 2.12
• TPSA: 169.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride?

The IUPAC name of (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride (CID 53465456) is (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride.

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

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

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

The InChIKey is VQXWEPQZEMMWHA-FSPKQRQJSA-N. The full InChI is InChI=1S/C22H30N7O5P.ClH/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;/h3-6,11-12,14,17-18H,7-10,13,23H2,1-2H3,(H,25,30)(H2,24,26,27);1H/t17-,18-,35+;/m0./s1.

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

(2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride has a molecular weight of 539.96 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-N-(2-methylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 53465456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).