propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

C22H30ClN6O5P — CID 73335909

About propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 73335909) has the molecular formula C22H30ClN6O5P and a molecular weight of 524.95 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 73335909
• Molecular Formula: C22H30ClN6O5P
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.17
• IUPAC Name: propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C22H30ClN6O5P/c1-14(2)33-21(30)22(4,5)28-35(31,34-17-8-6-16(23)7-9-17)13-32-15(3)10-29-12-27-18-19(24)25-11-26-20(18)29/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,28,31)(H2,24,25,26)/t15-,35?/m1/s1
• InChIKey: BRCIOHZXRSRBSE-DFCLHPSKSA-N
• XLogP: 4.02
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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 propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 73335909) is propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(Cl)cc1.

What is the InChIKey of propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate?

The InChIKey is BRCIOHZXRSRBSE-DFCLHPSKSA-N. The full InChI is InChI=1S/C22H30ClN6O5P/c1-14(2)33-21(30)22(4,5)28-35(31,34-17-8-6-16(23)7-9-17)13-32-15(3)10-29-12-27-18-19(24)25-11-26-20(18)29/h6-9,11-12,14-15H,10,13H2,1-5H3,(H,28,31)(H2,24,25,26)/t15-,35?/m1/s1.

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

propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 524.95 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 73335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).