Basic information
- Standard SMILES
CCOP(=O)(CCCn1c(=O)c2[nH]cnc2n(C)c1=O)OCC- InChIKey
PPGGLUDVZBSFSS-UHFFFAOYSA-N- Molecular formula
- C13H21N4O5P
- Average molar mass
- 344.3 g/mol
Names & identifiers
- Preferred name
- Diethyl [3-(3-methyl-xanthin-1-yl)propyl]phosphonate
- IUPAC
- 1-(3-diethoxyphosphorylpropyl)-3-methyl-7H-purine-2,6-dione
Names & synonyms
SCHEMBL7459399PPGGLUDVZBSFSS-UHFFFAOYSA-Ndiethyl [3-(3-methyl-xanthin-1-yl)propyl]phosphonate
Database identifiers
- PubChem CID
- 22446277
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 493
Related reactions
3 records
Compound notes
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