1H-Purine-2,6-dione, 8,8'-(1,5-pentanediyl)bis(3,7-dihydro-1,3,7-trimethyl-

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Basic information

CAS: 5426-93-7
Standard SMILES: Cn1c(=O)c2c(nc(CCCCCc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O
InChIKey: ZPKSNVULVBWGOI-UHFFFAOYSA-N
Molecular formula: C21H28N8O4
Average molar mass: 456.5 g/mol
Monoisotopic mass: 456.2233514

Names & identifiers

Preferred name: 1H-Purine-2,6-dione, 8,8'-(1,5-pentanediyl)bis(3,7-dihydro-1,3,7-trimethyl-
IUPAC: 1,3,7-trimethyl-8-[5-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)pentyl]purine-2,6-dione

Names & synonyms

5426-93-7NSC144161H-Purine-2,6-dione, 8,8'-(1,5-pentanediyl)bis(3,7-dihydro-1,3,7-trimethyl-U5M98U6PD48,8'-Pentamethylenedi-caffeineNSC-144161H-Purine-2,6-dione, 8,8'-(1,5-pentanediyl)bis[3,7-dihydro-1,3,7-trimethyl-NSC 14416UNII-U5M98U6PD4DTXSID802026211,3,7-trimethyl-8-[5-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)pentyl]purine-2,6-dione8,8'-(Pentane-1,5-diyl)bis(1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione)

Database identifiers

CAS: 5426-93-7
PubChem CID: 225249
DTXSID: DTXSID80202621
UNII: U5M98U6PD4

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 117 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 773

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Compound notes

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