3-benzyl-7-methyl-8-nitropurine-2,6-dione

C13H11N5O4 — CID 10380105

IUPAC3-benzyl-7-methyl-8-nitropurine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H11N5O4/c1-16-9-10(14-12(16)18(21)22)17(13(20)15-11(9)19)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,19,20)
InChIKeyMKMZFCDJIBFHDC-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.38
Rot. Bonds3

About 3-benzyl-7-methyl-8-nitropurine-2,6-dione

3-benzyl-7-methyl-8-nitropurine-2,6-dione (PubChem CID 10380105) has the molecular formula C13H11N5O4 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-benzyl-7-methyl-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-methyl-8-nitropurine-2,6-dione
PubChem CID10380105
Molecular FormulaC13H11N5O4
Molecular Weight301.26 g/mol
Exact Mass301.08
IUPAC Name3-benzyl-7-methyl-8-nitropurine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C13H11N5O4/c1-16-9-10(14-12(16)18(21)22)17(13(20)15-11(9)19)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,19,20)
InChIKeyMKMZFCDJIBFHDC-UHFFFAOYSA-N
XLogP0.38
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-benzyl-7-methyl-8-nitropurine-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

3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
3-benzyl-8-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-7-methylpurine-2,6-dione
CID 3938268
3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
CID 10379976
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
3-benzyl-7-cyclopentyl-8-(3-nitrophenyl)purine-2,6-dione
CID 167799062
3-benzyl-8-(5-bromo-2-hydroxy-3-methoxyphenyl)-7-methylpurine-2,6-dione
CID 2998299
7-benzyl-8-cyclopentyl-3-(2-methoxyethyl)purine-2,6-dione
CID 19699213

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-8-nitropurine-2,6-dione?
The IUPAC name of 3-benzyl-7-methyl-8-nitropurine-2,6-dione (CID 10380105) is 3-benzyl-7-methyl-8-nitropurine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-methyl-8-nitropurine-2,6-dione?
The canonical SMILES for 3-benzyl-7-methyl-8-nitropurine-2,6-dione is Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-methyl-8-nitropurine-2,6-dione?
The InChIKey is MKMZFCDJIBFHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4/c1-16-9-10(14-12(16)18(21)22)17(13(20)15-11(9)19)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,19,20).
What are the key properties of 3-benzyl-7-methyl-8-nitropurine-2,6-dione?
3-benzyl-7-methyl-8-nitropurine-2,6-dione has a molecular weight of 301.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-8-nitropurine-2,6-dione is sourced from PubChem (CID 10380105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).