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

C26H40N7O4P — CID 135154603

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

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 135154603) has the molecular formula C26H40N7O4P and a molecular weight of 545.63 g/mol. Its IUPAC name is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 135154603
• Molecular Formula: C26H40N7O4P
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.29
• IUPAC Name: propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H40N7O4P/c1-7-12-36-25(34)26(5,6)32-38(35,31-13-20-8-10-21(11-9-20)18(2)3)17-37-19(4)14-33-16-30-22-23(27)28-15-29-24(22)33/h8-11,15-16,18-19H,7,12-14,17H2,1-6H3,(H2,27,28,29)(H2,31,32,35)/t19-,38?/m1/s1
• InChIKey: UURKPRNEVGQLJJ-BPSLJCBUSA-N
• XLogP: 4.20
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate (CID 135154603) is propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate.

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

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

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

The InChIKey is UURKPRNEVGQLJJ-BPSLJCBUSA-N. The full InChI is InChI=1S/C26H40N7O4P/c1-7-12-36-25(34)26(5,6)32-38(35,31-13-20-8-10-21(11-9-20)18(2)3)17-37-19(4)14-33-16-30-22-23(27)28-15-29-24(22)33/h8-11,15-16,18-19H,7,12-14,17H2,1-6H3,(H2,27,28,29)(H2,31,32,35)/t19-,38?/m1/s1.

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

propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 545.63 g/mol, XLogP of 4.20, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(4-propan-2-ylphenyl)methylamino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 135154603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).