8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

C10H14N5O2+ — CID 78208136

IUPAC8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C10H14N5O2/c1-13(2)5-6-11-7-8(12-6)14(3)10(17)15(4)9(7)16/h5H2,1-4H3/q+1
InChIKeyAMUPGPOFKFZRKA-UHFFFAOYSA-N
MW236.25 g/mol
LogP-0.97
Rot. Bonds2

About 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 78208136) has the molecular formula C10H14N5O2+ and a molecular weight of 236.25 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID78208136
Molecular FormulaC10H14N5O2+
Molecular Weight236.25 g/mol
Exact Mass236.11
IUPAC Name8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCN(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C10H14N5O2/c1-13(2)5-6-11-7-8(12-6)14(3)10(17)15(4)9(7)16/h5H2,1-4H3/q+1
InChIKeyAMUPGPOFKFZRKA-UHFFFAOYSA-N
XLogP-0.97
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
1-Propylpurine-2,6-dione
CID 70421029
1-Ethylpurine-2,6-dione
CID 73200787
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
1,8-Dimethylpurine-2,6-dione;hydrochloride
CID 139636572
1,8-Dipropylpurine-2,6-dione;hydrochloride
CID 145732778

Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 78208136) is 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is CN(C)CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2=N1.
What is the InChIKey of 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is AMUPGPOFKFZRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O2/c1-13(2)5-6-11-7-8(12-6)14(3)10(17)15(4)9(7)16/h5H2,1-4H3/q+1.
What are the key properties of 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 236.25 g/mol, XLogP of -0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 78208136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).