8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione

C17H21N5O4 — CID 86278184

💊View drug profile → phentetramine
IUPAC8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCN(CC(O)c1cccc(O)c1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H21N5O4/c1-19(9-12(24)10-6-5-7-11(23)8-10)16-18-14-13(20(16)2)15(25)22(4)17(26)21(14)3/h5-8,12,23-24H,9H2,1-4H3
InChIKeyDGXRPIJZPGBJPJ-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.15
Rot. Bonds4

About 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione

8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 86278184) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID86278184
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCN(CC(O)c1cccc(O)c1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C17H21N5O4/c1-19(9-12(24)10-6-5-7-11(23)8-10)16-18-14-13(20(16)2)15(25)22(4)17(26)21(14)3/h5-8,12,23-24H,9H2,1-4H3
InChIKeyDGXRPIJZPGBJPJ-UHFFFAOYSA-N
XLogP-0.15
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-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

Related Compounds

8-[hexyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione
CID 146403539
8-amino-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 30842740
8-(diethylamino)-7-[3-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 92528691
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
3-[2-[(5,6-diphenylpyrazin-2-yl)-methylamino]-1-hydroxyethyl]phenol
CID 18452669
(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid
CID 71428843
1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
CID 4586588
8-hydrazinyl-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 1402237
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 44724070
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431

Frequently Asked Questions

What is the IUPAC name of 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione (CID 86278184) is 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione is CN(CC(O)c1cccc(O)c1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is DGXRPIJZPGBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-19(9-12(24)10-6-5-7-11(23)8-10)16-18-14-13(20(16)2)15(25)22(4)17(26)21(14)3/h5-8,12,23-24H,9H2,1-4H3.
What are the key properties of 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 86278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).