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26879-47-0

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Basic Information
CAS No.: 26879-47-0
Name: 5-Methyl-1-beta-L-ribofuranosyl-2,4(1H,3H)-pyrimidinedione
Article Data: 2
Molecular Structure:
Molecular Structure of 26879-47-0 (5-Methyl-1-beta-L-ribofuranosyl-2,4(1H,3H)-pyrimidinedione)
Formula: C10H14N2O6
Molecular Weight: 258.231
Synonyms: Thymine,1-b-L-ribofuranosyl- (8CI);
EINECS: 200-070-4
Density: 1.576g/cm3
PSA: 104.55000
LogP: -1.51430
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Specification

 The L-Thymidine with cas registry number of 26879-47-0, has the systematic name of thymidine. And it is also named 1-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione.

Physical properties about this chemical are: (1)ACD/LogP: -1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.11; (4)ACD/LogD (pH 7.4): -1.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.92; (8)ACD/KOC (pH 7.4): 5.84; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.31Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 55.84 cm3; (15)Molar Volume: 166.7 cm3; (16)Polarizability: 22.13×10-24cm3; (17)Surface Tension: 62.2 dyne/cm.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C/1NC(=O)N(\C=C\1C)[C@@H]2O[C@@H]([C@@H](O)C2)CO;
(2)InChI: InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1;
(3)InChIKey: IQFYYKKMVGJFEH-XLPZGREQBQ;
(4)Std. InChI: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1;
(5)Std. InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N