6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one

C48H66N12O4 — CID 126746254

IUPAC6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(Cc1cccc(CN3CCCC3)c1)c(=O)n2CCCc1cc(CN2CCCC2)cc(Cn2c(=O)n(C(C)C)c3c(N)nc(OCCCC)nc32)c1
InChIInChI=1S/C48H66N12O4/c1-5-7-23-63-45-51-41(49)39-43(53-45)58(31-36-16-13-15-35(27-36)29-55-18-9-10-19-55)47(61)57(39)22-14-17-34-25-37(30-56-20-11-12-21-56)28-38(26-34)32-59-44-40(60(33(3)4)48(59)62)42(50)52-46(54-44)64-24-8-6-2/h13,15-16,25-28,33H,5-12,14,17-24,29-32H2,1-4H3,(H2,49,51,53)(H2,50,52,54)
InChIKeyCGUBQSAFWNKPGR-UHFFFAOYSA-N
MW875.14 g/mol
LogP6.52
Rot. Bonds21

About 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one

6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one (PubChem CID 126746254) has the molecular formula C48H66N12O4 and a molecular weight of 875.14 g/mol. Its IUPAC name is 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one
PubChem CID126746254
Molecular FormulaC48H66N12O4
Molecular Weight875.14 g/mol
Exact Mass874.53
IUPAC Name6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one
SMILESCCCCOc1nc(N)c2c(n1)n(Cc1cccc(CN3CCCC3)c1)c(=O)n2CCCc1cc(CN2CCCC2)cc(Cn2c(=O)n(C(C)C)c3c(N)nc(OCCCC)nc32)c1
InChIInChI=1S/C48H66N12O4/c1-5-7-23-63-45-51-41(49)39-43(53-45)58(31-36-16-13-15-35(27-36)29-55-18-9-10-19-55)47(61)57(39)22-14-17-34-25-37(30-56-20-11-12-21-56)28-38(26-34)32-59-44-40(60(33(3)4)48(59)62)42(50)52-46(54-44)64-24-8-6-2/h13,15-16,25-28,33H,5-12,14,17-24,29-32H2,1-4H3,(H2,49,51,53)(H2,50,52,54)
InChIKeyCGUBQSAFWNKPGR-UHFFFAOYSA-N
XLogP6.52
TPSA182.40 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.14
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one?
The IUPAC name of 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one (CID 126746254) is 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one.
What is the SMILES notation for 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one?
The canonical SMILES for 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one is CCCCOc1nc(N)c2c(n1)n(Cc1cccc(CN3CCCC3)c1)c(=O)n2CCCc1cc(CN2CCCC2)cc(Cn2c(=O)n(C(C)C)c3c(N)nc(OCCCC)nc32)c1.
What is the InChIKey of 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one?
The InChIKey is CGUBQSAFWNKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N12O4/c1-5-7-23-63-45-51-41(49)39-43(53-45)58(31-36-16-13-15-35(27-36)29-55-18-9-10-19-55)47(61)57(39)22-14-17-34-25-37(30-56-20-11-12-21-56)28-38(26-34)32-59-44-40(60(33(3)4)48(59)62)42(50)52-46(54-44)64-24-8-6-2/h13,15-16,25-28,33H,5-12,14,17-24,29-32H2,1-4H3,(H2,49,51,53)(H2,50,52,54).
What are the key properties of 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one?
6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one has a molecular weight of 875.14 g/mol, XLogP of 6.52, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[3-[3-[(6-amino-2-butoxy-8-oxo-7-propan-2-ylpurin-9-yl)methyl]-5-(pyrrolidin-1-ylmethyl)phenyl]propyl]-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one is sourced from PubChem (CID 126746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).