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

C10H14N5O3+ — CID 75265117

IUPAC2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H13N5O3/c1-11-6(16)4-15-9(17)7-8(12-5-13(7)2)14(3)10(15)18/h5,7H,4H2,1-3H3/p+1
InChIKeyCOAXHOBFPBPPFA-UHFFFAOYSA-O
MW252.25 g/mol
LogP-1.92
Rot. Bonds2

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

2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide (PubChem CID 75265117) has the molecular formula C10H14N5O3+ and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
PubChem CID75265117
Molecular FormulaC10H14N5O3+
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H13N5O3/c1-11-6(16)4-15-9(17)7-8(12-5-13(7)2)14(3)10(15)18/h5,7H,4H2,1-3H3/p+1
InChIKeyCOAXHOBFPBPPFA-UHFFFAOYSA-O
XLogP-1.92
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide (CID 75265117) is 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide is CNC(=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-methylacetamide?
The InChIKey is COAXHOBFPBPPFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13N5O3/c1-11-6(16)4-15-9(17)7-8(12-5-13(7)2)14(3)10(15)18/h5,7H,4H2,1-3H3/p+1.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide?
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide has a molecular weight of 252.25 g/mol, XLogP of -1.92, 2 rotatable bonds, 1 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-methylacetamide is sourced from PubChem (CID 75265117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).