[6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate

C51H62N12O9 — CID 126746268

About [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate

[6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate (PubChem CID 126746268) has the molecular formula C51H62N12O9 and a molecular weight of 987.13 g/mol. Its IUPAC name is [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate.

Molecular Properties

• Compound Name: [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate
• PubChem CID: 126746268
• Molecular Formula: C51H62N12O9
• Molecular Weight: 987.13 g/mol
• Exact Mass: 986.48
• IUPAC Name: [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate
• SMILES: CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN2CCC(c3cc(OC)ccc3Cn3c(=O)n(Cc4cccc(CN5CCCC5)c4)c4nc(OCCOC)nc(N)c43)C2)c1
• InChI: InChI=1S/C51H62N12O9/c1-5-69-51(65)72-49-54-41-43(52)55-47(70-22-20-66-2)57-45(41)62(49)29-35-12-9-11-34(25-35)28-60-19-16-38(31-60)40-26-39(68-4)15-14-37(40)32-61-42-44(53)56-48(71-23-21-67-3)58-46(42)63(50(61)64)30-36-13-8-10-33(24-36)27-59-17-6-7-18-59/h8-15,24-26,38H,5-7,16-23,27-32H2,1-4H3,(H2,52,55,57)(H2,53,56,58)
• InChIKey: MJKGNIJJGYWBNP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 236.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.13
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate?

The IUPAC name of [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate (CID 126746268) is [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate.

What is the SMILES notation for [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate?

The canonical SMILES for [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate is CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN2CCC(c3cc(OC)ccc3Cn3c(=O)n(Cc4cccc(CN5CCCC5)c4)c4nc(OCCOC)nc(N)c43)C2)c1.

What is the InChIKey of [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate?

The InChIKey is MJKGNIJJGYWBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N12O9/c1-5-69-51(65)72-49-54-41-43(52)55-47(70-22-20-66-2)57-45(41)62(49)29-35-12-9-11-34(25-35)28-60-19-16-38(31-60)40-26-39(68-4)15-14-37(40)32-61-42-44(53)56-48(71-23-21-67-3)58-46(42)63(50(61)64)30-36-13-8-10-33(24-36)27-59-17-6-7-18-59/h8-15,24-26,38H,5-7,16-23,27-32H2,1-4H3,(H2,52,55,57)(H2,53,56,58).

What are the key properties of [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate?

[6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate has a molecular weight of 987.13 g/mol, XLogP of 5.22, 22 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[[3-[[3-[2-[[6-amino-2-(2-methoxyethoxy)-8-oxo-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-7-yl]methyl]-5-methoxyphenyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate is sourced from PubChem (CID 126746268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).