2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide

C11H16N5O3+ — CID 74598387

IUPAC2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H16N5O3/c1-13(2)7(17)5-16-10(18)8-9(12-6-14(8)3)15(4)11(16)19/h6,8H,5H2,1-4H3/q+1
InChIKeyULBYOXRFVNFNMP-UHFFFAOYSA-N
MW266.28 g/mol
LogP-1.58
Rot. Bonds2

About 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide

2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide (PubChem CID 74598387) has the molecular formula C11H16N5O3+ and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide
PubChem CID74598387
Molecular FormulaC11H16N5O3+
Molecular Weight266.28 g/mol
Exact Mass266.12
IUPAC Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C11H16N5O3/c1-13(2)7(17)5-16-10(18)8-9(12-6-14(8)3)15(4)11(16)19/h6,8H,5H2,1-4H3/q+1
InChIKeyULBYOXRFVNFNMP-UHFFFAOYSA-N
XLogP-1.58
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
1,3-Dimethyl-7-(2,2,2-trifluoroethyl)-4,5-dihydropurine-2,6-dione
CID 124086900
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,5-Trimethylxanthine
CID 132276782

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide (CID 74598387) is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide?
The InChIKey is ULBYOXRFVNFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O3/c1-13(2)7(17)5-16-10(18)8-9(12-6-14(8)3)15(4)11(16)19/h6,8H,5H2,1-4H3/q+1.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide?
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide has a molecular weight of 266.28 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 74598387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).