Basic information
- CAS
34330-88-6- Standard SMILES
Cn1c(=O)c2[nH]c(CCCc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)nc2n(C)c1=O- InChIKey
UHILXWREAWPVNW-UHFFFAOYSA-N- Molecular formula
- C17H20N8O4
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 400.16075115
Names & identifiers
- Preferred name
- 8,8'-Propane-1,3-diylbis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
- IUPAC
- 8-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
8,8'-propane-1,3-diylbis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)34330-88-6DTXSID80279878RefChem:311548DTXCID802310321,3-Bis(8-theophylline)propaneNSC14406CHEMBL44408401,3-bis(theophyllin-8-yl)propaneNSC-14406Theophylline (8CI),8'-trimethylenedi-8,3-dimethylpurine-2,6(1H,3H)-dione
Show more names
1H-Purine-2, 8,8'-(1,3-propanediyl)bis(3,7-dihydro-1,3-dimethyl-8,8'-(Propane-1,3-diyl)bis(1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
Database identifiers
- CAS
34330-88-6- PubChem CID
- 225239
- DTXSID
DTXSID80279878- ChEMBL
CHEMBL4440840
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 687
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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