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

C25H36N6O4 — CID 23158692

IUPAC3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCCN(CC)CC)c3)c2n1
InChIInChI=1S/C25H36N6O4/c1-4-7-13-35-24-28-22(26)21-23(29-24)31(25(33)27-21)17-19-11-8-10-18(15-19)16-20(32)34-14-9-12-30(5-2)6-3/h8,10-11,15H,4-7,9,12-14,16-17H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeySRBXZBXXBAWPNF-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.75
Rot. Bonds14

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

3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (PubChem CID 23158692) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Name3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
PubChem CID23158692
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCCN(CC)CC)c3)c2n1
InChIInChI=1S/C25H36N6O4/c1-4-7-13-35-24-28-22(26)21-23(29-24)31(25(33)27-21)17-19-11-8-10-18(15-19)16-20(32)34-14-9-12-30(5-2)6-3/h8,10-11,15H,4-7,9,12-14,16-17H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeySRBXZBXXBAWPNF-UHFFFAOYSA-N
XLogP2.75
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
4-(dimethylamino)butyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-4-methoxyphenyl]acetate
CID 11620313
[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 24898959
methyl 2-[3-[[4-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenyl]acetate
CID 16660915
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
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-9-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;ethane
CID 143605693

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The IUPAC name of 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate (CID 23158692) is 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate.
What is the SMILES notation for 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The canonical SMILES for 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OCCCN(CC)CC)c3)c2n1.
What is the InChIKey of 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
The InChIKey is SRBXZBXXBAWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-4-7-13-35-24-28-22(26)21-23(29-24)31(25(33)27-21)17-19-11-8-10-18(15-19)16-20(32)34-14-9-12-30(5-2)6-3/h8,10-11,15H,4-7,9,12-14,16-17H2,1-3H3,(H,27,33)(H2,26,28,29).
What are the key properties of 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate?
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate has a molecular weight of 484.60 g/mol, XLogP of 2.75, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate is sourced from PubChem (CID 23158692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).