hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate

C33H58N7O8P — CID 162724659

About hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate

hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate (PubChem CID 162724659) has the molecular formula C33H58N7O8P and a molecular weight of 711.84 g/mol. Its IUPAC name is hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 162724659
• Molecular Formula: C33H58N7O8P
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.41
• IUPAC Name: hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCCC)ncnc21)NC(C)(C)C(=O)OCCCCCC
• InChI: InChI=1S/C33H58N7O8P/c1-9-12-14-16-19-45-29(41)32(5,6)38-49(44,39-33(7,8)30(42)46-20-17-15-13-10-2)24-48-25(4)21-40-23-36-26-27(34-22-35-28(26)40)37-31(43)47-18-11-3/h22-23,25H,9-21,24H2,1-8H3,(H2,38,39,44)(H,34,35,37,43)/t25-/m1/s1
• InChIKey: FWXHUUSPHHUJNL-RUZDIDTESA-N
• XLogP: 6.32
• TPSA: 184.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate (CID 162724659) is hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NC(=O)OCCC)ncnc21)NC(C)(C)C(=O)OCCCCCC.

What is the InChIKey of hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is FWXHUUSPHHUJNL-RUZDIDTESA-N. The full InChI is InChI=1S/C33H58N7O8P/c1-9-12-14-16-19-45-29(41)32(5,6)38-49(44,39-33(7,8)30(42)46-20-17-15-13-10-2)24-48-25(4)21-40-23-36-26-27(34-22-35-28(26)40)37-31(43)47-18-11-3/h22-23,25H,9-21,24H2,1-8H3,(H2,38,39,44)(H,34,35,37,43)/t25-/m1/s1.

What are the key properties of hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 711.84 g/mol, XLogP of 6.32, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-(propoxycarbonylamino)purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 162724659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).