2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide

C11H15N6O3+ — CID 75117440

IUPAC2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide
SMILESCN1C(=O)C2C(=NC3=[N+](CC(N)=O)CCN32)N(C)C1=O
InChIInChI=1S/C11H14N6O3/c1-14-8-7(9(19)15(2)11(14)20)17-4-3-16(5-6(12)18)10(17)13-8/h7H,3-5H2,1-2H3,(H-,12,18)/p+1
InChIKeyNAXNMZQZVGNKLB-UHFFFAOYSA-O
MW279.28 g/mol
LogP-2.54
Rot. Bonds2

About 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide

2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide (PubChem CID 75117440) has the molecular formula C11H15N6O3+ and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide
PubChem CID75117440
Molecular FormulaC11H15N6O3+
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide
SMILESCN1C(=O)C2C(=NC3=[N+](CC(N)=O)CCN32)N(C)C1=O
InChIInChI=1S/C11H14N6O3/c1-14-8-7(9(19)15(2)11(14)20)17-4-3-16(5-6(12)18)10(17)13-8/h7H,3-5H2,1-2H3,(H-,12,18)/p+1
InChIKeyNAXNMZQZVGNKLB-UHFFFAOYSA-O
XLogP-2.54
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
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
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide?
The IUPAC name of 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide (CID 75117440) is 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide?
The canonical SMILES for 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide is CN1C(=O)C2C(=NC3=[N+](CC(N)=O)CCN32)N(C)C1=O.
What is the InChIKey of 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide?
The InChIKey is NAXNMZQZVGNKLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N6O3/c1-14-8-7(9(19)15(2)11(14)20)17-4-3-16(5-6(12)18)10(17)13-8/h7H,3-5H2,1-2H3,(H-,12,18)/p+1.
What are the key properties of 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide?
2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide has a molecular weight of 279.28 g/mol, XLogP of -2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-dioxo-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-6-yl)acetamide is sourced from PubChem (CID 75117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).