3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

C24H23N5O5 — CID 46061631

IUPAC3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N5O5/c1-16-5-2-3-7-20(16)28-22-21(23(30)27(24(28)31)14-19-6-4-12-34-19)26(15-25-22)13-17-8-10-18(11-9-17)29(32)33/h2-3,5,7-11,15,19H,4,6,12-14H2,1H3
InChIKeyUDZIXYOFFYDROB-UHFFFAOYSA-N
MW461.48 g/mol
LogP2.79
Rot. Bonds6

About 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione

3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (PubChem CID 46061631) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
PubChem CID46061631
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23N5O5/c1-16-5-2-3-7-20(16)28-22-21(23(30)27(24(28)31)14-19-6-4-12-34-19)26(15-25-22)13-17-8-10-18(11-9-17)29(32)33/h2-3,5,7-11,15,19H,4,6,12-14H2,1H3
InChIKeyUDZIXYOFFYDROB-UHFFFAOYSA-N
XLogP2.79
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)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 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione (CID 46061631) is 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is Cc1ccccc1-n1c(=O)n(CC2CCCO2)c(=O)c2c1ncn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
The InChIKey is UDZIXYOFFYDROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-16-5-2-3-7-20(16)28-22-21(23(30)27(24(28)31)14-19-6-4-12-34-19)26(15-25-22)13-17-8-10-18(11-9-17)29(32)33/h2-3,5,7-11,15,19H,4,6,12-14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione?
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione has a molecular weight of 461.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 46061631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).