6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C49H86N6O3 — CID 135284362

IUPAC6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C)cc3)c2n1
InChIInChI=1S/C49H86N6O3/c1-37(2)17-12-20-40(5)23-13-21-38(3)18-10-11-19-39(4)22-14-24-41(6)25-15-26-42(7)27-16-32-54(8)35-43-28-30-44(31-29-43)36-55-47-45(51-49(55)56)46(50)52-48(53-47)58-34-33-57-9/h28-31,37-42H,10-27,32-36H2,1-9H3,(H,51,56)(H2,50,52,53)
InChIKeyVOINJWOWZIPQIO-UHFFFAOYSA-N
MW807.27 g/mol
LogP12.07
Rot. Bonds33

About 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 135284362) has the molecular formula C49H86N6O3 and a molecular weight of 807.27 g/mol. Its IUPAC name is 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
PubChem CID135284362
Molecular FormulaC49H86N6O3
Molecular Weight807.27 g/mol
Exact Mass806.68
IUPAC Name6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
SMILESCOCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C)cc3)c2n1
InChIInChI=1S/C49H86N6O3/c1-37(2)17-12-20-40(5)23-13-21-38(3)18-10-11-19-39(4)22-14-24-41(6)25-15-26-42(7)27-16-32-54(8)35-43-28-30-44(31-29-43)36-55-47-45(51-49(55)56)46(50)52-48(53-47)58-34-33-57-9/h28-31,37-42H,10-27,32-36H2,1-9H3,(H,51,56)(H2,50,52,53)
InChIKeyVOINJWOWZIPQIO-UHFFFAOYSA-N
XLogP12.07
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.27
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 155703439
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
6-amino-9-[[4-[[(2-amino-4-pyridinyl)methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 146320067
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
(2,5-dihydroxypyrrol-1-yl) 4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 91573040
6-amino-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
CID 139570486
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146308283

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 135284362) is 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C)cc3)c2n1.
What is the InChIKey of 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
The InChIKey is VOINJWOWZIPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86N6O3/c1-37(2)17-12-20-40(5)23-13-21-38(3)18-10-11-19-39(4)22-14-24-41(6)25-15-26-42(7)27-16-32-54(8)35-43-28-30-44(31-29-43)36-55-47-45(51-49(55)56)46(50)52-48(53-47)58-34-33-57-9/h28-31,37-42H,10-27,32-36H2,1-9H3,(H,51,56)(H2,50,52,53).
What are the key properties of 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?
6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 807.27 g/mol, XLogP of 12.07, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[[4,8,12,17,21,25-hexamethylhexacosyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 135284362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).