主记录
theobromine
- CAS
- 83-67-0
- PubChem CID
- 5429
- SMILES
- CN1C=NC2=C1C(=O)NC(=O)N2C
- 分子式
- C7H8N4O2
- 分子量
- 180.167
- 精确分子量
- 180.0647
- InChI
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- InChIKey
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- LogP
- -1.0397
- TPSA
- 72.68
名称与别名
- theobromine
- Diurobromine
- 3,7-Dimethylxanthine
- Theosalvose
- Santheose
- Teobromin
- Theostene
- Thesal
- 83-67-0
- Thesodate
- Theobromin
- Xantheose
- Theobrominum
- 3,7-dimethylpurine-2,6-dione
- Cycloartenol
- paraxanthine;
- caffeic acid
- theobromin-
- Theobromine;
- 7-Dimethylxanthine
- Theobromine-d6
- Cocoa Theobromine
- Theobromine (natural)
- Theobromine [BAN]
- Xanthine, 3,7-dimethyl-
- 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
- FEMA No. 3591
- Theobromine(20%)
- Prestwick_1054
- 3,7-dimethylxanthin