1,3,7-Trimethyl-8-((2-(trimethyl-lambda(5)-azanyl)ethyl)amino)-3,7-dihydro-1H-purine-2,6-dione

HCID 408263

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Basic information

CAS: 5442-57-9
Standard SMILES: Cn1c(=O)c2c(nc(NCC[N+](C)(C)C)n2C)n(C)c1=O
InChIKey: NAZKUHBUAGDUDE-UHFFFAOYSA-O
Molecular formula: C13H23N6O2+
Average molar mass: 295.36 g/mol
Monoisotopic mass: 295.188249

Names & identifiers

Preferred name: 1,3,7-Trimethyl-8-((2-(trimethyl-lambda(5)-azanyl)ethyl)amino)-3,7-dihydro-1H-purine-2,6-dione
IUPAC: trimethyl-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl]azanium

Names & synonyms

NSC 122425442-57-91,3,7-Trimethyl-8-((2-(trimethyl-lambda(5)-azanyl)ethyl)amino)-3,7-dihydro-1H-purine-2,6-dioneNSC12242DTXSID20202822trimethyl-[2-[(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)amino]ethyl]ammonium1,3,7-Trimethyl-8-((2-(trimethyl-.lambda.~5~-azanyl)ethyl)amino)-3,7-dihydro-1H-purine-2,6-dioneN,N,N-Trimethyl-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]ethan-1-aminium

Database identifiers

CAS: 5442-57-9
PubChem CID: 408263
DTXSID: DTXSID20202822

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 70.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 1
Complexity: 435

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