propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate

C27H38N7O4P — CID 146213532

About propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate

propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate (PubChem CID 146213532) has the molecular formula C27H38N7O4P and a molecular weight of 555.62 g/mol. Its IUPAC name is propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate
• PubChem CID: 146213532
• Molecular Formula: C27H38N7O4P
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate
• SMILES: CCCOC(=O)C(C)(C)CCP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1ccc(C#N)cc1
• InChI: InChI=1S/C27H38N7O4P/c1-6-12-37-26(35)27(4,5)11-13-39(36,33-20(3)22-9-7-21(14-28)8-10-22)18-38-19(2)15-34-17-32-23-24(29)30-16-31-25(23)34/h7-10,16-17,19-20H,6,11-13,15,18H2,1-5H3,(H,33,36)(H2,29,30,31)/t19-,20-,39?/m1/s1
• InChIKey: ULEIOFFMLCMBHE-BKPKRHEDSA-N
• XLogP: 4.64
• TPSA: 158.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.64
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 propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate?

The IUPAC name of propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate (CID 146213532) is propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate.

What is the SMILES notation for propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate?

The canonical SMILES for propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate is CCCOC(=O)C(C)(C)CCP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@H](C)c1ccc(C#N)cc1.

What is the InChIKey of propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate?

The InChIKey is ULEIOFFMLCMBHE-BKPKRHEDSA-N. The full InChI is InChI=1S/C27H38N7O4P/c1-6-12-37-26(35)27(4,5)11-13-39(36,33-20(3)22-9-7-21(14-28)8-10-22)18-38-19(2)15-34-17-32-23-24(29)30-16-31-25(23)34/h7-10,16-17,19-20H,6,11-13,15,18H2,1-5H3,(H,33,36)(H2,29,30,31)/t19-,20-,39?/m1/s1.

What are the key properties of propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate?

propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate has a molecular weight of 555.62 g/mol, XLogP of 4.64, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(1R)-1-(4-cyanophenyl)ethyl]amino]phosphoryl]-2,2-dimethylbutanoate is sourced from PubChem (CID 146213532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).