4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

C17H17N4O3+ — CID 73328479

IUPAC4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1cccc(CN2C(=O)C3C(=Nc4oc(C)c[n+]43)N(C)C2=O)c1
InChIInChI=1S/C17H17N4O3/c1-10-5-4-6-12(7-10)9-21-15(22)13-14(19(3)17(21)23)18-16-20(13)8-11(2)24-16/h4-8,13H,9H2,1-3H3/q+1
InChIKeyXCXLHNAHENECCU-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.86
Rot. Bonds2

About 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione

4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (PubChem CID 73328479) has the molecular formula C17H17N4O3+ and a molecular weight of 325.35 g/mol. Its IUPAC name is 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
PubChem CID73328479
Molecular FormulaC17H17N4O3+
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
SMILESCc1cccc(CN2C(=O)C3C(=Nc4oc(C)c[n+]43)N(C)C2=O)c1
InChIInChI=1S/C17H17N4O3/c1-10-5-4-6-12(7-10)9-21-15(22)13-14(19(3)17(21)23)18-16-20(13)8-11(2)24-16/h4-8,13H,9H2,1-3H3/q+1
InChIKeyXCXLHNAHENECCU-UHFFFAOYSA-N
XLogP1.86
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-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

2-[(4-bromophenyl)methyl]-4,7-dimethyl-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione
CID 78370316
6-(furan-2-ylmethyl)-4-methyl-2-[(3-methylphenyl)methyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78313595
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219
7-[(3,4-dichlorophenyl)methyl]-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280310
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144
6-(2,3-dimethylphenyl)-4-methyl-2-[(3-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73328822
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
7-[(2,5-dimethylphenyl)methyl]-1,3,4,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 156590544

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione (CID 73328479) is 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is Cc1cccc(CN2C(=O)C3C(=Nc4oc(C)c[n+]43)N(C)C2=O)c1.
What is the InChIKey of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
The InChIKey is XCXLHNAHENECCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4O3/c1-10-5-4-6-12(7-10)9-21-15(22)13-14(19(3)17(21)23)18-16-20(13)8-11(2)24-16/h4-8,13H,9H2,1-3H3/q+1.
What are the key properties of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione?
4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione has a molecular weight of 325.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-9aH-purino[8,7-b][1,3]oxazol-9-ium-1,3-dione is sourced from PubChem (CID 73328479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).