propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate

C22H34N7O6P — CID 170343600

About propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate (PubChem CID 170343600) has the molecular formula C22H34N7O6P and a molecular weight of 523.53 g/mol. Its IUPAC name is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 170343600
• Molecular Formula: C22H34N7O6P
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.23
• IUPAC Name: propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)C(C#N)C(=O)OC(C)C
• InChI: InChI=1S/C22H34N7O6P/c1-7-8-33-21(31)22(5,6)28-36(32,16(9-23)20(30)35-14(2)3)13-34-15(4)10-29-12-27-17-18(24)25-11-26-19(17)29/h11-12,14-16H,7-8,10,13H2,1-6H3,(H,28,32)(H2,24,25,26)
• InChIKey: HNYLCZPGMKVVGA-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 184.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
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 propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate (CID 170343600) is propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate is CCCOC(=O)C(C)(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)C(C#N)C(=O)OC(C)C.

What is the InChIKey of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is HNYLCZPGMKVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N7O6P/c1-7-8-33-21(31)22(5,6)28-36(32,16(9-23)20(30)35-14(2)3)13-34-15(4)10-29-12-27-17-18(24)25-11-26-19(17)29/h11-12,14-16H,7-8,10,13H2,1-6H3,(H,28,32)(H2,24,25,26).

What are the key properties of propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate?

propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 523.53 g/mol, XLogP of 2.21, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(1-cyano-2-oxo-2-propan-2-yloxyethyl)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 170343600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).