1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione

C9H13N4O2+ — CID 71304102

IUPAC1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
SMILESCC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C9H13N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h6H,1-4H3/q+1
InChIKeyZKINMOLAUXLIEN-UHFFFAOYSA-N
MW209.23 g/mol
LogP-0.65
Rot. Bonds

About 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione

1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione (PubChem CID 71304102) has the molecular formula C9H13N4O2+ and a molecular weight of 209.23 g/mol. Its IUPAC name is 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
PubChem CID71304102
Molecular FormulaC9H13N4O2+
Molecular Weight209.23 g/mol
Exact Mass209.10
IUPAC Name1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
SMILESCC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C9H13N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h6H,1-4H3/q+1
InChIKeyZKINMOLAUXLIEN-UHFFFAOYSA-N
XLogP-0.65
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(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-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
5,7-dihydro-1H-purine-2,6,8(9H)-trione
CID 24771781
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081

Frequently Asked Questions

What is the IUPAC name of 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione (CID 71304102) is 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione is CC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is ZKINMOLAUXLIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h6H,1-4H3/q+1.
What are the key properties of 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione?
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 209.23 g/mol, XLogP of -0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71304102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).