[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate

C26H39N7O4 — CID 69121542

IUPAC[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CCN(C)C)NCc3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C26H39N7O4/c1-5-6-15-36-25-30-23(27)22-24(31-25)33(26(35)29-22)13-8-10-20(12-14-32(3)4)28-17-19-9-7-11-21(16-19)37-18(2)34/h7,9,11,16,20,28H,5-6,8,10,12-15,17H2,1-4H3,(H,29,35)(H2,27,30,31)
InChIKeyNSCOEOUZTOJNCE-UHFFFAOYSA-N
MW513.64 g/mol
LogP2.70
Rot. Bonds15

About [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate

[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate (PubChem CID 69121542) has the molecular formula C26H39N7O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
PubChem CID69121542
Molecular FormulaC26H39N7O4
Molecular Weight513.64 g/mol
Exact Mass513.31
IUPAC Name[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CCN(C)C)NCc3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C26H39N7O4/c1-5-6-15-36-25-30-23(27)22-24(31-25)33(26(35)29-22)13-8-10-20(12-14-32(3)4)28-17-19-9-7-11-21(16-19)37-18(2)34/h7,9,11,16,20,28H,5-6,8,10,12-15,17H2,1-4H3,(H,29,35)(H2,27,30,31)
InChIKeyNSCOEOUZTOJNCE-UHFFFAOYSA-N
XLogP2.70
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
CID 69121149
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
CID 69475226
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
CID 69099813
2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate
CID 23158516
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate?
The IUPAC name of [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate (CID 69121542) is [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate?
The canonical SMILES for [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CCN(C)C)NCc3cccc(OC(C)=O)c3)c2n1.
What is the InChIKey of [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate?
The InChIKey is NSCOEOUZTOJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O4/c1-5-6-15-36-25-30-23(27)22-24(31-25)33(26(35)29-22)13-8-10-20(12-14-32(3)4)28-17-19-9-7-11-21(16-19)37-18(2)34/h7,9,11,16,20,28H,5-6,8,10,12-15,17H2,1-4H3,(H,29,35)(H2,27,30,31).
What are the key properties of [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate?
[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate has a molecular weight of 513.64 g/mol, XLogP of 2.70, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 69121542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).