2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C17H23N5O3 — CID 3163122

IUPAC2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)c(C)n2c3c(=O)n(CCOCC)c(=O)n(C)c3nc12
InChIInChI=1S/C17H23N5O3/c1-6-8-20-11(3)12(4)22-13-14(18-16(20)22)19(5)17(24)21(15(13)23)9-10-25-7-2/h6H,1,7-10H2,2-5H3
InChIKeyPNRLLLDEOYEHIY-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.99
Rot. Bonds6

About 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3163122) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3163122
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
SMILESC=CCn1c(C)c(C)n2c3c(=O)n(CCOCC)c(=O)n(C)c3nc12
InChIInChI=1S/C17H23N5O3/c1-6-8-20-11(3)12(4)22-13-14(18-16(20)22)19(5)17(24)21(15(13)23)9-10-25-7-2/h6H,1,7-10H2,2-5H3
InChIKeyPNRLLLDEOYEHIY-UHFFFAOYSA-N
XLogP0.99
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
6-[2-(2-hydroxyethoxy)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3162673
4,7,8-trimethyl-2-(naphthalen-1-ylmethyl)-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 6492676
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
CID 3163141
2-[(2,6-dichlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623813
6-(4-butylphenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623960
4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910
6-ethyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163147

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 3163122) is 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(C)c(C)n2c3c(=O)n(CCOCC)c(=O)n(C)c3nc12.
What is the InChIKey of 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PNRLLLDEOYEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-6-8-20-11(3)12(4)22-13-14(18-16(20)22)19(5)17(24)21(15(13)23)9-10-25-7-2/h6H,1,7-10H2,2-5H3.
What are the key properties of 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3163122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).