Cas no 13491-41-3 ( )
structure
Product Name:
CAS No:13491-41-3
MF:C9H13N3O6
MW:259.216022253037
CID:900401
PubChem ID:353014
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
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- Inchi： 1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)
- InChI Key： XCUAIINAJCDIPM-UHFFFAOYSA-N
- SMILES： O1C(CO)C(C(C1N1C(N=C(C=C1)NO)=O)O)O
Computed Properties
- Exact Mass: 259.08049
- Monoisotopic Mass: 259.08043514g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 398
- 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: -2.2
- Topological Polar Surface Area: 135?2
Experimental Properties
- PSA: 134.85
Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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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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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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