Basic information
- CAS
35718-21-9- Standard SMILES
Cl.Cn1c(=O)c2[nH]c(CN)nc2n(C)c1=O- InChIKey
QKIPSGGEZYHRBG-UHFFFAOYSA-N- Molecular formula
- C8H12ClN5O2
- Average molar mass
- 245.67 g/mol
- Monoisotopic mass
- 245.0679523
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 8-(aminomethyl)-3,7-dihydro-1,3-dimethyl-, monohydrochloride
- IUPAC
- 8-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione;hydrochloride
Names & synonyms
35718-21-91H-Purine-2,6-dione, 8-(aminomethyl)-3,7-dihydro-1,3-dimethyl-, monohydrochloride8-Aminomethyl-1,3-dimethylxanthine hydrochlorideTheophylline, 8-(aminomethyl)-, monohydrochlorideDTXSID201892408-(Aminomethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrochlorideRefChem:239671DTXCID501117318-(Aminomethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione hydrochloride8-(aminomethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochlorideSCHEMBL86663348-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione;hydrochloride
Show more names
8-(Aminomethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione--hydrogen chloride (1/1)
Database identifiers
- CAS
35718-21-9- PubChem CID
- 215460
- DTXSID
DTXSID20189240
Properties
Computed structural properties
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 307
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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