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| CAS No.: | 3690-10-6 |
|---|---|
| Name: | ZEBULARINE |
| Molecular Structure: | |
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| Formula: | C9H12N2O5 |
| Molecular Weight: | 228.205 |
| Synonyms: | 1-(β-D-Ribofuranosyl)-2-pyrimidone;1-β-D-Ribofuranosyl-2-pyrimidinone;4-Deoxyuridine;NSC 309132;Pyrimidin-2-one b-D-ribofuranoside;Uridine, 4-deoxy-;Zebularine; |
| EINECS: | 2017-001-1 |
| Density: | 1.73 g/cm3 |
| Melting Point: | 160-162?C |
| Boiling Point: | 499 °C at 760 mmHg |
| Flash Point: | 255.6 °C |
| Solubility: | DMSO: 16 mg/mL, soluble |
| Appearance: | solid |
| PSA: | 104.81000 |
| LogP: | -2.14520 |
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Specification
This chemical is called 2(1H)-Pyrimidinone, 1-β-D-ribofuranosyl-, and its systematic name is 1-(β-D-ribofuranosyl)pyrimidin-2(1H)-one. With the molecular formula of C9H12N2O5, its classification code is Nucleosides. The CAS registry number of this chemical is 3690-10-6. Additionally, its product categories are Carbohydrates & Derivatives; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Moreover, this chemical should be stored at 2-8°C. It is a cytidine analogue, cytidine deaminase inhibitor, and DNA demethylating agent.
Other characteristics of the 2(1H)-Pyrimidinone, 1-β-D-ribofuranosyl- can be summarised as followings: (1)ACD/LogP: -1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.31; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.61; (8)ACD/KOC (pH 7.4): 4.61; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 69.59 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 50.72 cm3; (15)Molar Volume: 131.6 cm3; (16)Polarizability: 20.11×10-24cm3; (17)Surface Tension: 75.4 dyne/cm; (18)Density: 1.73 g/cm3; (19)Flash Point: 255.6 °C; (20)Enthalpy of Vaporization: 88.37 kJ/mol; (21)Boiling Point: 499 °C at 760 mmHg; (22)Vapour Pressure: 4.75E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1/N=C\C=C/N1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO
2.InChI: InChI=1/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
3.InChIKey: RPQZTTQVRYEKCR-WCTZXXKLBP