8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C25H30N5O3+ — CID 74740420

IUPAC8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN(Cc3ccccc3)Cc3ccccc3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C25H30N5O3/c1-27-23-22(24(32)28(2)25(27)33)30(14-9-15-31)21(26-23)18-29(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,22,31H,9,14-18H2,1-2H3/q+1
InChIKeyYPIICOKUHHVXGD-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.79
Rot. Bonds9

About 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74740420) has the molecular formula C25H30N5O3+ and a molecular weight of 448.55 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74740420
Molecular FormulaC25H30N5O3+
Molecular Weight448.55 g/mol
Exact Mass448.23
IUPAC Name8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(CN(Cc3ccccc3)Cc3ccccc3)=[N+]2CCCO)N(C)C1=O
InChIInChI=1S/C25H30N5O3/c1-27-23-22(24(32)28(2)25(27)33)30(14-9-15-31)21(26-23)18-29(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,22,31H,9,14-18H2,1-2H3/q+1
InChIKeyYPIICOKUHHVXGD-UHFFFAOYSA-N
XLogP1.79
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-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

7-[(4-chlorophenyl)methyl]-8-[(dibenzylamino)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74741894
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 78212941
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
7-benzyl-1,3-dimethyl-8-phenacylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78212374
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 85289440
2-[(7-hexyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]-N-phenylacetamide
CID 78304276
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74740420) is 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN(Cc3ccccc3)Cc3ccccc3)=[N+]2CCCO)N(C)C1=O.
What is the InChIKey of 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YPIICOKUHHVXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O3/c1-27-23-22(24(32)28(2)25(27)33)30(14-9-15-31)21(26-23)18-29(16-19-10-5-3-6-11-19)17-20-12-7-4-8-13-20/h3-8,10-13,22,31H,9,14-18H2,1-2H3/q+1.
What are the key properties of 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 448.55 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74740420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).