1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione

C9H13N4O3+ — CID 71650852

IUPAC1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
SMILESCN1C(=O)C2C(=[N+](C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C9H13N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h5H,1-4H3/q+1
InChIKeyMECGOGXQAKQUDL-UHFFFAOYSA-N
MW225.23 g/mol
LogP-1.01
Rot. Bonds

About 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione

1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione (PubChem CID 71650852) has the molecular formula C9H13N4O3+ and a molecular weight of 225.23 g/mol. Its IUPAC name is 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione.

Molecular Properties

Compound Name1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
PubChem CID71650852
Molecular FormulaC9H13N4O3+
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
SMILESCN1C(=O)C2C(=[N+](C)C(=O)N2C)N(C)C1=O
InChIInChI=1S/C9H13N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h5H,1-4H3/q+1
InChIKeyMECGOGXQAKQUDL-UHFFFAOYSA-N
XLogP-1.01
TPSA63.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-1.01
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 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione?
The IUPAC name of 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione (CID 71650852) is 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione.
What is the SMILES notation for 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione?
The canonical SMILES for 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione is CN1C(=O)C2C(=[N+](C)C(=O)N2C)N(C)C1=O.
What is the InChIKey of 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione?
The InChIKey is MECGOGXQAKQUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h5H,1-4H3/q+1.
What are the key properties of 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione?
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione has a molecular weight of 225.23 g/mol, XLogP of -1.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione is sourced from PubChem (CID 71650852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).