hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate

C24H40N7O5P — CID 129248967

About hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 129248967) has the molecular formula C24H40N7O5P and a molecular weight of 537.60 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate
• PubChem CID: 129248967
• Molecular Formula: C24H40N7O5P
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.28
• IUPAC Name: hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)ON=C1CCCC1
• InChI: InChI=1S/C24H40N7O5P/c1-5-6-7-10-13-34-23(32)24(3,4)30-37(33,36-29-19-11-8-9-12-19)17-35-18(2)14-31-16-28-20-21(25)26-15-27-22(20)31/h15-16,18H,5-14,17H2,1-4H3,(H,30,33)(H2,25,26,27)/t18-,37+/m1/s1
• InChIKey: AJJPRIXEGWTTJA-OZQPHIFRSA-N
• XLogP: 4.40
• TPSA: 155.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate (CID 129248967) is hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)ON=C1CCCC1.

What is the InChIKey of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?

The InChIKey is AJJPRIXEGWTTJA-OZQPHIFRSA-N. The full InChI is InChI=1S/C24H40N7O5P/c1-5-6-7-10-13-34-23(32)24(3,4)30-37(33,36-29-19-11-8-9-12-19)17-35-18(2)14-31-16-28-20-21(25)26-15-27-22(20)31/h15-16,18H,5-14,17H2,1-4H3,(H,30,33)(H2,25,26,27)/t18-,37+/m1/s1.

What are the key properties of hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 537.60 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(cyclopentylideneamino)oxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 129248967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).