6-methyl-3,7-dihydropurin-1-ium

C6H7N4+ — CID 162451926

IUPAC6-methyl-3,7-dihydropurin-1-ium
SMILESCC1=[N+]=CNc2nc[nH]c21
InChIInChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1
InChIKeySYMHUEFSSMBHJA-UHFFFAOYSA-O
MW135.15 g/mol
LogP-0.26
Rot. Bonds

About 6-methyl-3,7-dihydropurin-1-ium

6-methyl-3,7-dihydropurin-1-ium (PubChem CID 162451926) has the molecular formula C6H7N4+ and a molecular weight of 135.15 g/mol. Its IUPAC name is 6-methyl-3,7-dihydropurin-1-ium.

Molecular Properties

Compound Name6-methyl-3,7-dihydropurin-1-ium
PubChem CID162451926
Molecular FormulaC6H7N4+
Molecular Weight135.15 g/mol
Exact Mass135.07
IUPAC Name6-methyl-3,7-dihydropurin-1-ium
SMILESCC1=[N+]=CNc2nc[nH]c21
InChIInChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1
InChIKeySYMHUEFSSMBHJA-UHFFFAOYSA-O
XLogP-0.26
TPSA54.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-methyl-3,7-dihydropurin-1-ium 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

5-(4-hydroxy-1H-imidazol-5-yl)-1H-imidazol-4-ol
CID 57358885
ethane;5-methyl-4-propan-2-yl-1H-imidazole
CID 170617966
5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135741818
6-bromo-3,7-dihydro-2H-purine
CID 136981577
1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4-amine
CID 137159184
4,5-bis(2,6-dimethylphenyl)-1H-imidazole
CID 133083564
2,2-diamino-3,7-dihydro-1H-purin-6-one
CID 57070075
5-methyl-1H-imidazole-4-thiol
CID 54116673
5-methyl-1H-imidazol-4-ol
CID 54352844
5-propan-2-yl-6-(2,4,5-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106518441
6-methyl-2,5,8,10-tetrazabicyclo[5.3.0]deca-1(7),2,3,5,9-pentaene
CID 176540559
1,4-dihydroimidazo[4,5-b]pyridine-5,7-dione;methane;yttrium
CID 160543253

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,7-dihydropurin-1-ium?
The IUPAC name of 6-methyl-3,7-dihydropurin-1-ium (CID 162451926) is 6-methyl-3,7-dihydropurin-1-ium.
What is the SMILES notation for 6-methyl-3,7-dihydropurin-1-ium?
The canonical SMILES for 6-methyl-3,7-dihydropurin-1-ium is CC1=[N+]=CNc2nc[nH]c21.
What is the InChIKey of 6-methyl-3,7-dihydropurin-1-ium?
The InChIKey is SYMHUEFSSMBHJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1.
What are the key properties of 6-methyl-3,7-dihydropurin-1-ium?
6-methyl-3,7-dihydropurin-1-ium has a molecular weight of 135.15 g/mol, XLogP of -0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,7-dihydropurin-1-ium is sourced from PubChem (CID 162451926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).