2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid

C21H27N8O4P — CID 166756832

About 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid (PubChem CID 166756832) has the molecular formula C21H27N8O4P and a molecular weight of 486.47 g/mol. Its IUPAC name is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
• PubChem CID: 166756832
• Molecular Formula: C21H27N8O4P
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.19
• IUPAC Name: 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NCc1ccc(C#N)cc1)NC(C)(C)C(=O)O
• InChI: InChI=1S/C21H27N8O4P/c1-14(10-29-12-26-17-18(23)24-11-25-19(17)29)33-13-34(32,28-21(2,3)20(30)31)27-9-16-6-4-15(8-22)5-7-16/h4-7,11-12,14H,9-10,13H2,1-3H3,(H,30,31)(H2,23,24,25)(H2,27,28,32)/t14-,34?/m1/s1
• InChIKey: MFECOXZKQBBBHZ-VRKBJLHUSA-N
• XLogP: 2.08
• TPSA: 181.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

The IUPAC name of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid (CID 166756832) is 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

The canonical SMILES for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(NCc1ccc(C#N)cc1)NC(C)(C)C(=O)O.

What is the InChIKey of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

The InChIKey is MFECOXZKQBBBHZ-VRKBJLHUSA-N. The full InChI is InChI=1S/C21H27N8O4P/c1-14(10-29-12-26-17-18(23)24-11-25-19(17)29)33-13-34(32,28-21(2,3)20(30)31)27-9-16-6-4-15(8-22)5-7-16/h4-7,11-12,14H,9-10,13H2,1-3H3,(H,30,31)(H2,23,24,25)(H2,27,28,32)/t14-,34?/m1/s1.

What are the key properties of 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid?

2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid has a molecular weight of 486.47 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-cyanophenyl)methylamino]phosphoryl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 166756832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).