2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid

C21H28N7O6P — CID 139431339

About 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 139431339) has the molecular formula C21H28N7O6P and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 139431339
• Molecular Formula: C21H28N7O6P
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: COc1ccccc1C(=O)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O
• InChI: InChI=1S/C21H28N7O6P/c1-13(9-28-11-25-16-17(22)23-10-24-18(16)28)34-12-35(32,27-21(2,3)20(30)31)26-19(29)14-7-5-6-8-15(14)33-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,30,31)(H2,22,23,24)(H2,26,27,29,32)/t13-,35?/m1/s1
• InChIKey: NMUDDOBIRBNSTM-AUJFFYSJSA-N
• XLogP: 1.86
• TPSA: 183.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid (CID 139431339) is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid is COc1ccccc1C(=O)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(C)(C)C(=O)O.

What is the InChIKey of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is NMUDDOBIRBNSTM-AUJFFYSJSA-N. The full InChI is InChI=1S/C21H28N7O6P/c1-13(9-28-11-25-16-17(22)23-10-24-18(16)28)34-12-35(32,27-21(2,3)20(30)31)26-19(29)14-7-5-6-8-15(14)33-4/h5-8,10-11,13H,9,12H2,1-4H3,(H,30,31)(H2,22,23,24)(H2,26,27,29,32)/t13-,35?/m1/s1.

What are the key properties of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 505.47 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2-methoxybenzoyl)amino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 139431339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).