8-[Hexyl(nitroso)amino]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione

HCID 229769

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Basic information

CAS: 7253-84-1
Standard SMILES: CCCCCCN(N=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: PXYOAAGLBIOWDH-UHFFFAOYSA-N
Molecular formula: C14H22N6O3
Average molar mass: 322.36 g/mol
Monoisotopic mass: 322.17533859

Names & identifiers

Preferred name: 8-[Hexyl(nitroso)amino]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione
IUPAC: N-hexyl-N-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)nitrous amide

Names & synonyms

7253-84-1NSC237168-[hexyl(nitroso)amino]-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dioneDTXSID20281975NSC-23716N-Hexyl-N-(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)nitrous amide

Database identifiers

CAS: 7253-84-1
PubChem CID: 229769
DTXSID: DTXSID20281975

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 91.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 473

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