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| CAS No.: | 69123-94-0 |
|---|---|
| Name: | 1-(2-Deoxy-2-fluoro-beta-D-arabinofuranosyl)uracil |
| Article Data: | 49 |
| Molecular Structure: | |
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| Formula: | C9H11FN2O5 |
| Molecular Weight: | 246.195 |
| Synonyms: | 1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione |
| Density: | 1.63 g/cm3 |
| Melting Point: | 162 °C(Solv: chloroform (67-66-3); methanol (67-56-1)) |
| Appearance: | Colourless solid |
| PSA: | 104.55000 |
| LogP: | -1.87470 |
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Specification
The 1-(2-Deoxy-2-fluoro-beta-D-arabinofuranosyl)uracil, with the cas registry number 69123-94-0, is also known as 2'-Fluoro-5-ethylarabinosyluracil and 2'-Fluoro-5-ethyl-1-beta-D-arabinofuranosyluracil. This chemical's molecular formula is C9H11FN2O5 and formula weight is 246.19. What's more, its IUPAC name is called 1-[(2R,3S,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. This chemical's classification code is mutation data which is colourless solid.
Physical properties about this chemical are: (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): -1.39; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.58; (8)ACD/KOC (pH 7.4): 3.87; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.31 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 52.14 cm3; (15)Molar Volume: 150.8 cm3; (16)Surface Tension: 72 dyne/cm; (17)Density: 1.63 g/cm3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)F
(2)Isomeric SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F
(3)InChI: InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2(H,11,14,16)/t4-,6+,7-,8-/m1/s1
(4)InChIKey: UIYWFOZZIZEEKJ-PXBUCIJWSA-N