1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione

C21H28N4O3 — CID 4553140

IUPAC1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C
InChIInChI=1S/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3
InChIKeyQAPAUZMGPWJDRT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.41
Rot. Bonds7

About 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione

1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione (PubChem CID 4553140) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
PubChem CID4553140
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C
InChIInChI=1S/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3
InChIKeyQAPAUZMGPWJDRT-UHFFFAOYSA-N
XLogP2.41
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-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 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione (CID 4553140) is 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione is CC(C)Cn1cnc2c1c(=O)n(CC(O)c1ccccc1)c(=O)n2CC(C)C.
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
The InChIKey is QAPAUZMGPWJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3.
What are the key properties of 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione?
1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)-3,7-bis(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4553140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).