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

C9H13N4O2+ — CID 134891823

IUPAC1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione
SMILESCc1c2[nH]c(=O)n(C)c2[n+](C)c(=O)n1C
InChIInChI=1S/C9H12N4O2/c1-5-6-7(12(3)8(14)10-6)13(4)9(15)11(5)2/h1-4H3/p+1
InChIKeyNETMPZRJZPRRMP-UHFFFAOYSA-O
MW209.23 g/mol
LogP-1.30
Rot. Bonds

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

1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione (PubChem CID 134891823) has the molecular formula C9H13N4O2+ and a molecular weight of 209.23 g/mol. Its IUPAC name is 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione.

Molecular Properties

Compound Name1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione
PubChem CID134891823
Molecular FormulaC9H13N4O2+
Molecular Weight209.23 g/mol
Exact Mass209.10
IUPAC Name1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione
SMILESCc1c2[nH]c(=O)n(C)c2[n+](C)c(=O)n1C
InChIInChI=1S/C9H12N4O2/c1-5-6-7(12(3)8(14)10-6)13(4)9(15)11(5)2/h1-4H3/p+1
InChIKeyNETMPZRJZPRRMP-UHFFFAOYSA-O
XLogP-1.30
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,9-dimethyl-2,8-dioxo-2,3,8,9-tetrahydro-1H-purin-6(7H)-iminium chloride
CID 46915369
Caissarone
CID 129212
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione;hydrochloride
CID 46915512
6-amino-3,9-dimethyl-7H-purine-2,8-dione;hydrochloride
CID 46915371
1-methyl-8,9-dihydro-7H-imidazo[2,1-f]purin-5-one
CID 135921138
6-Imino-3,9-dimethyl-7,9-dihydro-1h-purine-2,8(3h,6h)-dione
CID 46915372
6-Amino-9-methyl-1,7-dihydropurine-2,8-dione
CID 46915513
1,9-Dimethyl-8-oxoisoguanine
CID 46915370
purine-2,8(1H,7H)-dione, 1-methyl-
CID 23422305
1,9-Dimethyl-6-acetylimino-8-oxopurine
CID 14713812
1,3-Dimethyl-2,8-dioxo purine
CID 129818009
6-(Dimethylamino)-9-methyl-2,7-dihydropurin-2-id-8-one;yttrium
CID 57642824

Frequently Asked Questions

What is the IUPAC name of 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione?
The IUPAC name of 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione (CID 134891823) is 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione.
What is the SMILES notation for 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione?
The canonical SMILES for 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione is Cc1c2[nH]c(=O)n(C)c2[n+](C)c(=O)n1C.
What is the InChIKey of 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione?
The InChIKey is NETMPZRJZPRRMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N4O2/c1-5-6-7(12(3)8(14)10-6)13(4)9(15)11(5)2/h1-4H3/p+1.
What are the key properties of 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione?
1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione has a molecular weight of 209.23 g/mol, XLogP of -1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,9-tetramethyl-7H-purin-3-ium-2,8-dione is sourced from PubChem (CID 134891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).