8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione

C20H26N4O2 — CID 10089503

IUPAC8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(CC)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)
InChIKeyZFUJDWYGRZXMJC-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds7

About 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione

8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 10089503) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID10089503
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C(CC)c3ccccc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22)
InChIKeyZFUJDWYGRZXMJC-UHFFFAOYSA-N
XLogP3.25
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(1-phenylpropyl)-1,3-dipropyl-7H-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 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione (CID 10089503) is 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C(CC)c3ccccc3)nc2n(CCC)c1=O.
What is the InChIKey of 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ZFUJDWYGRZXMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-12-23-18-16(19(25)24(13-5-2)20(23)26)21-17(22-18)15(6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,21,22).
What are the key properties of 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 354.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-phenylpropyl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 10089503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).