Basic information
- CAS
19972-09-9- Standard SMILES
Cn1cc2n(CC(O)CN3CCN(C(=O)c4ccccc4)CC3)c(=O)nc-2n(C)c1=O- InChIKey
JXNLHAKBDXTKDS-UHFFFAOYSA-N- Molecular formula
- C21H26N6O4
- Average molar mass
- 426.5 g/mol
- Monoisotopic mass
- 426.20155333
Names & identifiers
- Preferred name
- Piperazine, 1-benzoyl-4-(2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)propyl)-
- IUPAC
- 7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,8-dione
- English name
- 7-[3-(4-Benzoyl-1-piperazinyl)-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
- Molecular formula
- C21H26N6O4
- Molecular weight
- 426.47
Names & synonyms
BRN 0594568Theophylline, 7-(3-(4-benzoyl-1-piperazinyl)-2-hydroxypropyl)-1-Piperazineethanol, 4-benzoyl-alpha-(1,3-dimethyl-7-xanthinylmethyl)-5-26-14-00057 (Beilstein Handbook Reference)Piperazine, 1-benzoyl-4-(2-hydroxy-3-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxopurin-7-yl)propyl)-RefChem:37254519972-09-97-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethyl-1h-purine-2,8(3h,7h)-dione7-(3-(4-Benzoylpiperazin-1-yl)-2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,8(3H,7H)-dione7-[3-(4-benzoylpiperazin-1-yl)-2-hydroxypropyl]-1,3-dimethyl-2,3,7,8-tetrahydro-1H-purine-2,8-dioneDTXSID909418927-[3-(4-Benzoyl-1-piperazinyl)-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
Show more names
1H-Purine-2,6-dione, 7-[3-(4-benzoyl-1-piperazinyl)-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl-
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 798
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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