pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate

C23H34N7O5PS — CID 139431338

About pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate (PubChem CID 139431338) has the molecular formula C23H34N7O5PS and a molecular weight of 551.61 g/mol. Its IUPAC name is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 139431338
• Molecular Formula: C23H34N7O5PS
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1cccs1
• InChI: InChI=1S/C23H34N7O5PS/c1-5-6-7-10-34-22(32)23(3,4)29-36(33,28-21(31)17-9-8-11-37-17)15-35-16(2)12-30-14-27-18-19(24)25-13-26-20(18)30/h8-9,11,13-14,16H,5-7,10,12,15H2,1-4H3,(H2,24,25,26)(H2,28,29,31,33)/t16-,36-/m1/s1
• InChIKey: WCTYKLLZDWTMJG-CUPYOXQXSA-N
• XLogP: 3.56
• TPSA: 163.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate (CID 139431338) is pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)NC(=O)c1cccs1.

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

The InChIKey is WCTYKLLZDWTMJG-CUPYOXQXSA-N. The full InChI is InChI=1S/C23H34N7O5PS/c1-5-6-7-10-34-22(32)23(3,4)29-36(33,28-21(31)17-9-8-11-37-17)15-35-16(2)12-30-14-27-18-19(24)25-13-26-20(18)30/h8-9,11,13-14,16H,5-7,10,12,15H2,1-4H3,(H2,24,25,26)(H2,28,29,31,33)/t16-,36-/m1/s1.

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

pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 551.61 g/mol, XLogP of 3.56, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(thiophene-2-carbonylamino)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 139431338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).