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CAS No.: | 15981-92-7 |
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Name: | 2,3'-ANHYDROTHYMIDINE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H12N2O4 |
Molecular Weight: | 224.216 |
Synonyms: | 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,2,3-dihydro-3-(hydroxymethyl)-8-methyl- (7CI);2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,2,3-dihydro-3-(hydroxymethyl)-8-methyl-, [2R-(2a,3b,5a)]-;2,3'-Anhydro-1-(2'-deoxy-b-D-threo-pentofuranosyl)thymine;2,3'-O-Cyclothymidine;NSC 144601;O2,3'-Cyclothymidine; |
Density: | 1.72 g/cm3 |
Melting Point: | 246-247 °C |
Boiling Point: | 381.8 °C at 760 mmHg |
Flash Point: | 184.7 °C |
Appearance: | White Powder |
PSA: | 64.35000 |
LogP: | -0.07130 |
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The 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)-, with the CAS registry number 15981-92-7, is also known as 2,3'-Anhydro-1-(2'-deoxy-b-D-threo-pentofuranosyl)thymine. It belongs to the product categories of Miscellaneous Biochemicals; 5-FOA; Bases & Related Reagents; Nucleotides; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides. This chemical's molecular formula is C10H12N2O4 and molecular weight is 208.21. What's more, its systematic name is (2R,3R,5R)-3-(hydroxymethyl)-8-methyl-2,3-dihydro-9H-2,5-methanopyrimido[2,1-b][1,5,3]dioxazepin-9-one. It is used as an intermediate in the preparation of thymidine derivatives.
Physical properties of 2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one,2,3-dihydro-3-(hydroxymethyl)-8-methyl-, (2R,3R,5R)- are: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 6; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 60.36 Å2; (6)Index of Refraction: 1.735; (7)Molar Refractivity: 52.28 cm3; (8)Molar Volume: 130.2 cm3; (9)Polarizability: 20.72×10-24cm3; (10)Surface Tension: 66.5 dyne/cm; (11)Density: 1.72 g/cm3; (12)Flash Point: 184.7 °C; (13)Enthalpy of Vaporization: 72.89 kJ/mol; (14)Boiling Point: 381.8 °C at 760 mmHg; (15)Vapour Pressure: 2.12E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN2C3CC(C(O3)CO)OC2=NC1=O
(2)Isomeric SMILES: CC1=CN2[C@H]3C[C@H]([C@H](O3)CO)OC2=NC1=O
(3)InChI: InChI=1S/C10H12N2O4/c1-5-3-12-8-2-6(7(4-13)15-8)16-10(12)11-9(5)14/h3,6-8,13H,2,4H2,1H3/t6-,7-,8-/m1/s1
(4)InChIKey: JCSNHEYOIASGKU-BWZBUEFSSA-N