Cas no 112514-43-9 (Bisaprasin)
Bisaprasin structure
Product Name:Bisaprasin
CAS No:112514-43-9
MF:C44H46Br4N8O12S4
MW:1326.75844240189
CID:183752
Update Time:2024-03-01
Bisaprasin Chemical and Physical Properties
Names and Identifiers
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- [1,1'-Biphenyl]-3-propanamide,3',5-dibromo-N-[2-[[2-[[3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-1-oxopropyl]amino]ethyl]dithio]ethyl]-5'-[3-[[2-[[2-[[3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-1-oxopropyl]amino]ethyl]dithio]ethyl]amino]-2-(hydroxyimino)-3-oxopropyl]-2',6-dihydroxy-a-(hydroxyimino)-
- [1,1'-Biphenyl]-3-propanamide,3',5-dibromo-N-[2-[[2-[[3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-1-oxopropyl]amino]ethyl]di
- [1,1'-Biphenyl]-3,3'-dipropanamide,5,5'-dibromo-N,N'-bis[2-[[2-[[3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-1-oxopropyl]amino]ethyl]dithio]ethyl]-6,6'-dihydroxy-a,a'-bis(hydroxyimino)- (9CI)
- Bisaprasin
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- Inchi： 1S/C44H46Br4N8O12S4/c45-29-15-23(1-3-37(29)57)19-33(53-65)41(61)49-5-9-69-71-11-7-51-43(63)35(55-67)21-25-13-27(39(59)31(47)17-25)28-14-26(18-32(48)40(28)60)22-36(56-68)44(64)52-8-12-72-70-10-6-50-42(62)34(54-66)20-24-2-4-38(58)30(46)16-24/h1-4,13-18,57-60,65-68H,5-12,19-22H2,(H,49,61)(H,50,62)(H,51,63)(H,52,64)/b53-33+,54-34+,55-35+,56-36+
- InChI Key： VVFUCWCIWIOTJW-QEYYFATHSA-N
- SMILES： BrC1C=C(C/C(/C(NCCSSCCNC(/C(/CC2C=CC(=C(C=2)Br)O)=N/O)=O)=O)=N\O)C=C(C=1O)C1C(=C(C=C(C/C(/C(NCCSSCCNC(/C(/CC2C=CC(=C(C=2)Br)O)=N/O)=O)=O)=N\O)C=1)Br)O
Computed Properties
- Exact Mass: 1325.881
- Monoisotopic Mass: 1321.885
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 20
- Heavy Atom Count: 72
- Rotatable Bond Count: 27
- Complexity: 1750
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 4
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.014
- Topological Polar Surface Area: 429
Bisaprasin Related Literature
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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