octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate

C38H57ClN6O3 — CID 90808305

About octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate

octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate (PubChem CID 90808305) has the molecular formula C38H57ClN6O3 and a molecular weight of 681.37 g/mol. Its IUPAC name is octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate.

Molecular Properties

• Compound Name: octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
• PubChem CID: 90808305
• Molecular Formula: C38H57ClN6O3
• Molecular Weight: 681.37 g/mol
• Exact Mass: 680.42
• IUPAC Name: octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
• SMILES: CCCCCC=CCC=CCCCCCCCCOC(=O)c1ccc(Nc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)cc1Cl
• InChI: InChI=1S/C38H57ClN6O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-37(47)31-23-22-30(25-32(31)39)41-35-34-36(45(27-40-34)29(4)5)44-38(43-35)42-33(26-46)28(2)3/h10-11,13-14,22-23,25,27-29,33,46H,6-9,12,15-21,24,26H2,1-5H3,(H2,41,42,43,44)/t33-/m0/s1
• InChIKey: PGCOWYWGRMJCFY-XIFFEERXSA-N
• XLogP: 10.20
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.37
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate?

The IUPAC name of octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate (CID 90808305) is octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate.

What is the SMILES notation for octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate?

The canonical SMILES for octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate is CCCCCC=CCC=CCCCCCCCCOC(=O)c1ccc(Nc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)cc1Cl.

What is the InChIKey of octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate?

The InChIKey is PGCOWYWGRMJCFY-XIFFEERXSA-N. The full InChI is InChI=1S/C38H57ClN6O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-48-37(47)31-23-22-30(25-32(31)39)41-35-34-36(45(27-40-34)29(4)5)44-38(43-35)42-33(26-46)28(2)3/h10-11,13-14,22-23,25,27-29,33,46H,6-9,12,15-21,24,26H2,1-5H3,(H2,41,42,43,44)/t33-/m0/s1.

What are the key properties of octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate?

octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate has a molecular weight of 681.37 g/mol, XLogP of 10.20, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate is sourced from PubChem (CID 90808305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).