hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate

C34H56N7O9P — CID 162724754

About hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate (PubChem CID 162724754) has the molecular formula C34H56N7O9P and a molecular weight of 737.84 g/mol. Its IUPAC name is hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 162724754
• Molecular Formula: C34H56N7O9P
• Molecular Weight: 737.84 g/mol
• Exact Mass: 737.39
• IUPAC Name: hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NCc3oc(=O)oc3C)ncnc21)NC(C)(C)C(=O)OCCCCCC
• InChI: InChI=1S/C34H56N7O9P/c1-9-11-13-15-17-46-30(42)33(5,6)39-51(45,40-34(7,8)31(43)47-18-16-14-12-10-2)23-48-24(3)20-41-22-38-27-28(36-21-37-29(27)41)35-19-26-25(4)49-32(44)50-26/h21-22,24H,9-20,23H2,1-8H3,(H,35,36,37)(H2,39,40,45)/t24-/m1/s1
• InChIKey: MJDQXJNZUCGWGE-XMMPIXPASA-N
• XLogP: 5.83
• TPSA: 201.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.84
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate (CID 162724754) is hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(NCc3oc(=O)oc3C)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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is MJDQXJNZUCGWGE-XMMPIXPASA-N. The full InChI is InChI=1S/C34H56N7O9P/c1-9-11-13-15-17-46-30(42)33(5,6)39-51(45,40-34(7,8)31(43)47-18-16-14-12-10-2)23-48-24(3)20-41-22-38-27-28(36-21-37-29(27)41)35-19-26-25(4)49-32(44)50-26/h21-22,24H,9-20,23H2,1-8H3,(H,35,36,37)(H2,39,40,45)/t24-/m1/s1.

What are the key properties of hexyl 2-[[[(1-hexoxy-2-methyl-1-oxopropan-2-yl)amino]-[[(2R)-1-[6-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 737.84 g/mol, XLogP of 5.83, 24 rotatable bonds, 3 hydrogen bond donors, and 14 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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methylamino]purin-9-yl]propan-2-yl]oxymethyl]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 162724754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).