1,3-dimethyl-5H-purin-7-ium-2,6-dione

C7H9N4O2+ — CID 73066030

IUPAC1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2[NH+]=CN=C2N(C)C1=O
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3/p+1
InChIKeyYCEKCTUKFCMUPE-UHFFFAOYSA-O
MW181.17 g/mol
LogP-2.60
Rot. Bonds

About 1,3-dimethyl-5H-purin-7-ium-2,6-dione

1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73066030) has the molecular formula C7H9N4O2+ and a molecular weight of 181.17 g/mol. Its IUPAC name is 1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73066030
Molecular FormulaC7H9N4O2+
Molecular Weight181.17 g/mol
Exact Mass181.07
IUPAC Name1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2[NH+]=CN=C2N(C)C1=O
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3/p+1
InChIKeyYCEKCTUKFCMUPE-UHFFFAOYSA-O
XLogP-2.60
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
8-Aminoxanthine
CID 135754539
3,5-Dihydropurine-2,6-dione
CID 408611
3-Isobutyl-5-methylxanthine
CID 129777890
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73066030) is 1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2[NH+]=CN=C2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YCEKCTUKFCMUPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-4H,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 181.17 g/mol, XLogP of -2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73066030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).