[6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate

C68H88N18O9 — CID 126746256

About [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate

[6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate (PubChem CID 126746256) has the molecular formula C68H88N18O9 and a molecular weight of 1301.57 g/mol. Its IUPAC name is [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate
• PubChem CID: 126746256
• Molecular Formula: C68H88N18O9
• Molecular Weight: 1301.57 g/mol
• Exact Mass: 1300.70
• IUPAC Name: [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate
• SMILES: CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCC(Nc5nc(OCCCC)nc6c5[nH]c(=O)n6Cc5cccc(CN6CCC(Nc7nc(OCCOC)nc8c7n(CC)c(=O)n8Cc7cccc(CN8CCCC8)c7)C6)c5)C4)c3)c2n1
• InChI: InChI=1S/C68H88N18O9/c1-7-10-29-91-62-74-56(69)53-59(77-62)85(66(73-53)95-68(89)94-44(4)5)40-49-21-16-19-47(35-49)38-81-27-23-51(42-81)70-57-54-60(78-63(75-57)92-30-11-8-2)84(65(87)72-54)39-48-20-15-18-46(34-48)37-82-28-24-52(43-82)71-58-55-61(79-64(76-58)93-32-31-90-6)86(67(88)83(55)9-3)41-50-22-14-17-45(33-50)36-80-25-12-13-26-80/h14-22,33-35,44,51-52H,7-13,23-32,36-43H2,1-6H3,(H,72,87)(H2,69,74,77)(H,70,75,78)(H,71,76,79)
• InChIKey: AOQDCCDZHPFXQR-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 292.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.57
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate?

The IUPAC name of [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate (CID 126746256) is [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate.

What is the SMILES notation for [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate?

The canonical SMILES for [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate is CCCCOc1nc(N)c2nc(OC(=O)OC(C)C)n(Cc3cccc(CN4CCC(Nc5nc(OCCCC)nc6c5[nH]c(=O)n6Cc5cccc(CN6CCC(Nc7nc(OCCOC)nc8c7n(CC)c(=O)n8Cc7cccc(CN8CCCC8)c7)C6)c5)C4)c3)c2n1.

What is the InChIKey of [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate?

The InChIKey is AOQDCCDZHPFXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88N18O9/c1-7-10-29-91-62-74-56(69)53-59(77-62)85(66(73-53)95-68(89)94-44(4)5)40-49-21-16-19-47(35-49)38-81-27-23-51(42-81)70-57-54-60(78-63(75-57)92-30-11-8-2)84(65(87)72-54)39-48-20-15-18-46(34-48)37-82-28-24-52(43-82)71-58-55-61(79-64(76-58)93-32-31-90-6)86(67(88)83(55)9-3)41-50-22-14-17-45(33-50)36-80-25-12-13-26-80/h14-22,33-35,44,51-52H,7-13,23-32,36-43H2,1-6H3,(H,72,87)(H2,69,74,77)(H,70,75,78)(H,71,76,79).

What are the key properties of [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate?

[6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate has a molecular weight of 1301.57 g/mol, XLogP of 8.19, 31 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-2-butoxy-9-[[3-[[3-[[2-butoxy-9-[[3-[[3-[[7-ethyl-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]-8-oxo-7H-purin-6-yl]amino]pyrrolidin-1-yl]methyl]phenyl]methyl]purin-8-yl] propan-2-yl carbonate is sourced from PubChem (CID 126746256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).