Cas no 59921-64-1 ( )
structure
Product Name:
CAS No:59921-64-1
MF:C14H10N6O6S
MW:390.330800533295
CID:950927
PubChem ID:3938430
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
- DS-001060
- NSC244708
- ethyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
- NCI60_001954
- Benzoic acid,5-dinitro-4-(1H-purin-6-ylthio)-, ethyl ester
- DTXSID40398099
- NSC-244708
- CHEMBL1991746
- SCHEMBL13743021
- 59921-64-1
-
-
- Inchi： 1S/C14H10N6O6S/c1-2-26-14(21)7-3-8(19(22)23)11(9(4-7)20(24)25)27-13-10-12(16-5-15-10)17-6-18-13/h3-6H,2H2,1H3,(H,15,16,17,18)
- InChI Key： WTXYVXWWBVDERD-UHFFFAOYSA-N
- SMILES： S(C1=C2C(=NC=N1)N=CN2)C1C(=CC(C(=O)OCC)=CC=1[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 390.0384
- Monoisotopic Mass: 390.03825323g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 27
- Rotatable Bond Count: 5
- Complexity: 561
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.4
- Topological Polar Surface Area: 198?2
Experimental Properties
- PSA: 162.02
Related Literature
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1. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
-
Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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