8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione

C17H21N5O4 — CID 658471

IUPAC8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4/c1-20-13-14(19-16(20)18-8-9-23)21(2)17(25)22(15(13)24)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19)
InChIKeyAYVHUIZWFJEDAP-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.11
Rot. Bonds6

About 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione

8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 658471) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID658471
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4/c1-20-13-14(19-16(20)18-8-9-23)21(2)17(25)22(15(13)24)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19)
InChIKeyAYVHUIZWFJEDAP-UHFFFAOYSA-N
XLogP-0.11
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 658471) is 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1.
What is the InChIKey of 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is AYVHUIZWFJEDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-20-13-14(19-16(20)18-8-9-23)21(2)17(25)22(15(13)24)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 658471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).