Basic information
- CAS
332400-77-8- Standard SMILES
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccccc2)n(C)c1=O- InChIKey
ZCRIKZSJIYJDHA-UHFFFAOYSA-N- Molecular formula
- C22H29N5O2
- Average molar mass
- 395.5 g/mol
Names & identifiers
- Preferred name
- 3-heptyl-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
- IUPAC
- 3-heptyl-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
- English name
- 3-heptyl-1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
- Molecular formula
- C22H29N5O2
- Molecular weight
- 395.5
Names & synonyms
3-heptyl-1-methyl-9-phenyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione332400-77-83-heptyl-1-methyl-9-phenyl-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purine-2,4-dione3-heptyl-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dioneSTK530052AKOS000717786ST50229826AG-690/368310563-heptyl-1-methyl-9-phenyl-1,3,5-trihydro-6H,7H,8H-1,3-diazaperhydroino[1,2-h] purine-2,4-dionePyrimido[2,1-f]purine-2,4(1H,3H)-dione, 3-heptyl-6,7,8,9-tetrahydro-1-methyl-9-phenyl-
Database identifiers
- CAS
332400-77-8
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 61.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 594
Physicochemical properties
- Boiling point
- 581.3 · 581.3±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 4.31 · 4.31±0.20(Predicted)
Chemistry & industry
Suppliers2 total
Interbioscreen Ltd.[email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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