1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione

C17H21N5O3 — CID 3000087

IUPAC1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione
SMILESCc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C17H21N5O3/c1-11-6-5-7-12(10-11)25-9-8-18-16-19-14-13(20(16)2)15(23)22(4)17(24)21(14)3/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyGXAMFVAJNBIQOG-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.77
Rot. Bonds5

About 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione

1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione (PubChem CID 3000087) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione
PubChem CID3000087
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione
SMILESCc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIInChI=1S/C17H21N5O3/c1-11-6-5-7-12(10-11)25-9-8-18-16-19-14-13(20(16)2)15(23)22(4)17(24)21(14)3/h5-7,10H,8-9H2,1-4H3,(H,18,19)
InChIKeyGXAMFVAJNBIQOG-UHFFFAOYSA-N
XLogP0.77
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]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 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione (CID 3000087) is 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione is Cc1cccc(OCCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1.
What is the InChIKey of 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione?
The InChIKey is GXAMFVAJNBIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11-6-5-7-12(10-11)25-9-8-18-16-19-14-13(20(16)2)15(23)22(4)17(24)21(14)3/h5-7,10H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione?
1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-[2-(3-methylphenoxy)ethylamino]purine-2,6-dione is sourced from PubChem (CID 3000087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).