Cas no 1282041-72-8 (BDS 391)
BDS 391 structure
Product Name:BDS 391
CAS No:1282041-72-8
MF:C16H15BrN4O3
MW:391.219302415848
CID:2040948
PubChem ID:52936986
Update Time:2025-04-21
BDS 391 Chemical and Physical Properties
Names and Identifiers
-
- BDS 391
- bunodosine 391
- CHEMBL1765095
- N-[(6-bromo-1H-indol-3-yl)acetyl]-L-histidine
- L-Histidine, N-[2-(6-bromo-1H-indol-3-yl)acetyl]-
- 1282041-72-8
- DTXSID401234721
- Q27136793
- CHEBI:68296
-
- Inchi： 1S/C16H15BrN4O3/c17-10-1-2-12-9(6-19-13(12)4-10)3-15(22)21-14(16(23)24)5-11-7-18-8-20-11/h1-2,4,6-8,14,19H,3,5H2,(H,18,20)(H,21,22)(H,23,24)/t14-/m0/s1
- InChI Key： LOMFXKXCWNVMLI-AWEZNQCLSA-N
- SMILES： BrC1C=CC2=C(C=1)NC=C2CC(N[C@H](C(=O)O)CC1=CN=CN1)=O
Computed Properties
- Exact Mass: 390.03275g/mol
- Monoisotopic Mass: 390.03275g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 24
- Rotatable Bond Count: 6
- Complexity: 478
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 111?2
BDS 391 Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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