2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide

C11H17N6O3+ — CID 74526043

IUPAC2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide
SMILESCNC(=O)C[N+]1=C(NC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16N6O3/c1-12-6(18)5-17-7-8(14-10(17)13-2)15(3)11(20)16(4)9(7)19/h7H,5H2,1-4H3,(H,12,18)/p+1
InChIKeyCSLUTVABKZUDRO-UHFFFAOYSA-O
MW281.30 g/mol
LogP-2.38
Rot. Bonds2

About 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide

2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide (PubChem CID 74526043) has the molecular formula C11H17N6O3+ and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide
PubChem CID74526043
Molecular FormulaC11H17N6O3+
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide
SMILESCNC(=O)C[N+]1=C(NC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C11H16N6O3/c1-12-6(18)5-17-7-8(14-10(17)13-2)15(3)11(20)16(4)9(7)19/h7H,5H2,1-4H3,(H,12,18)/p+1
InChIKeyCSLUTVABKZUDRO-UHFFFAOYSA-O
XLogP-2.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(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
8-Aminoxanthine
CID 135754539
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
(6R)-2-amino-6-(aminomethyl)-4-oxo-1,2,3,4a,6,7-hexahydropteridine-5-carbaldehyde
CID 124222454

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide?
The IUPAC name of 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide (CID 74526043) is 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide?
The canonical SMILES for 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide is CNC(=O)C[N+]1=C(NC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide?
The InChIKey is CSLUTVABKZUDRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N6O3/c1-12-6(18)5-17-7-8(14-10(17)13-2)15(3)11(20)16(4)9(7)19/h7H,5H2,1-4H3,(H,12,18)/p+1.
What are the key properties of 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide?
2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide has a molecular weight of 281.30 g/mol, XLogP of -2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-8-(methylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]-N-methylacetamide is sourced from PubChem (CID 74526043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).