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| CAS No.: | 2880-89-9 |
|---|---|
| Name: | 5-Chlorouridine |
| Molecular Structure: | |
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| Formula: | C9H11ClN2O6 |
| Molecular Weight: | 278.65 |
| Synonyms: | 5-Chlorouridine;NSC 146433;5-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione; |
| EINECS: | 1806241-263-5 |
| Density: | 1.804 g/cm3 |
| Melting Point: | 215-217°C |
| PSA: | 124.78000 |
| LogP: | -2.19850 |
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Specification
The 5-Chlorouridine, with the CAS registry number 2880-89-9, has the systematic name of 5-chloro-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione. It is a kind of off-white needles, and belongs to the following product categories: Pharmaceutical Raw Materials; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides. And the molecular formula of the chemical is C9H11ClN2O6.
The physical properties of 5-Chlorouridine are as followings: (1)ACD/LogP: -0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 119.33 Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 58.169 cm3; (15)Molar Volume: 154.457 cm3; (16)Polarizability: 23.06×10-24cm3; (17)Surface Tension: 95.131 dyne/cm; (18)Density: 1.804 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC=1C(=O)NC(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO
(2)InChI: InChI=1/C9H11ClN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
(3)InChIKey: LDCUBKKZHSYQTJ-UAKXSSHOBH