Cas no 34409-16-0 (4-(butanoylamino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)pyrimidin-2(1H)-one)
34409-16-0 structure
Product Name:4-(butanoylamino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)pyrimidin-2(1H)-one
CAS No:34409-16-0
MF:C25H37N3O9
MW:523.575987577438
CID:919114
PubChem ID:283564
Update Time:2025-04-19
4-(butanoylamino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)pyrimidin-2(1H)-one Chemical and Physical Properties
Names and Identifiers
-
- 4-(butanoylamino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)pyrimidin-2(1H)-one
- 4-amino-1-(2,3,5-tri-o-butanoylpentofuranosyl)pyrimidin-2(1h)-one; AC1Q6C3T; AC1L5YWP; NCI60_000867; Cytosine, 2',3',5'-tributyrate; 34409-15-9; NSC138429; AR-1G0439;
- 34409-16-0
- NSC-138431
- 4-(Butanoylimino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)-1,4-dihydropyrimidin-2-ol
- Butanamide,2-dihydro-2-oxo-1-[2,3,5-tris-O-(1-oxobutyl)-.beta.-D-arabinofuranosyl]-4-pyrimidinyl]-
- NSC138431
- DTXSID00955960
- Butyric acid,2-dihydro-2-oxo-4-pyrimidinyl)butyramide
- ZINC04984381
-
- Inchi： 1S/C25H37N3O9/c1-5-9-18(29)26-17-13-14-28(25(33)27-17)24-23(37-21(32)12-8-4)22(36-20(31)11-7-3)16(35-24)15-34-19(30)10-6-2/h13-14,16,22-24H,5-12,15H2,1-4H3,(H,26,27,29,33)
- InChI Key： IJSVLVFEJFXYPI-UHFFFAOYSA-N
- SMILES： O1C(C(C(C1COC(CCC)=O)OC(CCC)=O)OC(CCC)=O)N1C(N=C(C=C1)NC(CCC)=O)=O
Computed Properties
- Exact Mass: 523.25300
- Monoisotopic Mass: 523.253
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 37
- Rotatable Bond Count: 17
- Complexity: 902
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 150?2
Experimental Properties
- Density: 1.28
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.561
- PSA: 152.12000
- LogP: 2.71940
4-(butanoylamino)-1-(2,3,5-tri-O-butanoylpentofuranosyl)pyrimidin-2(1H)-one Related Literature
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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