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)- supplier

Name
2,3'-ANHYDROTHYMIDINE
EINECS
CAS No. 15981-92-7
Article Data2
CAS DataBase
Density 1.72 g/cm³
Solubility
Melting Point 246-247 °C
Formula C₁₀H₁₂N₂O₄
Boiling Point 381.8 °C at 760 mmHg
Molecular Weight 224.216
Flash Point 184.7 °C
Transport Information
Appearance White Powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 64.35000
LogP -0.07130

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)- Specification

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

Product Name

2,3'-ANHYDROTHYMIDINE

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)- Specification

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