propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate

C25H37N6O4P — CID 159643112

About propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate

propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate (PubChem CID 159643112) has the molecular formula C25H37N6O4P and a molecular weight of 516.58 g/mol. Its IUPAC name is propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate
• PubChem CID: 159643112
• Molecular Formula: C25H37N6O4P
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.26
• IUPAC Name: propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate
• SMILES: CCCOC(=O)C(C)(C)CP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NCc1ccc(C)cc1
• InChI: InChI=1S/C25H37N6O4P/c1-6-11-34-24(32)25(4,5)14-36(33,30-12-20-9-7-18(2)8-10-20)17-35-19(3)13-31-16-29-21-22(26)27-15-28-23(21)31/h7-10,15-16,19H,6,11-14,17H2,1-5H3,(H,30,33)(H2,26,27,28)/t19-,36?/m1/s1
• InChIKey: MQPNFSMTDORPEN-BOKIGPQVSA-N
• XLogP: 4.13
• TPSA: 134.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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 propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate?

The IUPAC name of propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate (CID 159643112) is propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate.

What is the SMILES notation for propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate?

The canonical SMILES for propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate is CCCOC(=O)C(C)(C)CP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NCc1ccc(C)cc1.

What is the InChIKey of propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate?

The InChIKey is MQPNFSMTDORPEN-BOKIGPQVSA-N. The full InChI is InChI=1S/C25H37N6O4P/c1-6-11-34-24(32)25(4,5)14-36(33,30-12-20-9-7-18(2)8-10-20)17-35-19(3)13-31-16-29-21-22(26)27-15-28-23(21)31/h7-10,15-16,19H,6,11-14,17H2,1-5H3,(H,30,33)(H2,26,27,28)/t19-,36?/m1/s1.

What are the key properties of propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate?

propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate has a molecular weight of 516.58 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-methylphenyl)methylamino]phosphoryl]-2,2-dimethylpropanoate is sourced from PubChem (CID 159643112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).