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2,4(1H,3H)-Pyrimidinedione,1-b-D-arabinofuranosyl-5-methyl- (605-23-2)

Identification
Name:2,4(1H,3H)-Pyrimidinedione,1-b-D-arabinofuranosyl-5-methyl-
Synonyms:Thymine,1-b-D-arabinofuranosyl-(6CI,7CI,8CI);1-b-DArabinofuranosylthymine;1-b-D-Arabinofuranosylthymine;5-Methylarabinosyluracil;Ara-T;Arabinosylthymine;NSC 68929;Spongothymidin;Spongothymidine;Thyminearabinoside;
CAS:605-23-2
EINECS: 210-083-7
Molecular Formula: C10H14N2O6
Molecular Weight: 258.23
InChI: InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
Molecular Structure: (C10H14N2O6) Thymine,1-b-D-arabinofuranosyl-(6CI,7CI,8CI);1-b-DArabinofuranosylthymine;1-b-D-Arabinofuranosylthym...
Properties
Density:1.576g/cm3
Refractive index:1.618
Specification:

The Thymine 1-beta-D-arabinofuranoside, with CAS registry number 605-23-2, has the systematic name of 1-(β-D-arabinofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione. And the chemical formula of this chemical is C10H14N2O6. This chemical should be stored at the temperature of 2-8°C. What's more, its EINECS is 210-083-7.

Physical properties of Thymine 1-beta-D-arabinofuranoside: (1)ACD/LogP: -1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.02; (4)ACD/LogD (pH 7.4): -1.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.63; (8)ACD/KOC (pH 7.4): 6.51; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.54 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 57.43 cm3; (15)Molar Volume: 163.7 cm3; (16)Polarizability: 22.76×10-24cm3; (17)Surface Tension: 75.9 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)[C@@H]2O)CO
(2)InChI: InChI=1/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(3)InChIKey: DWRXFEITVBNRMK-JAGXHNFQBG
(4)Std. InChI: InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7+,9-/m1/s1
(5)Std. InChIKey: DWRXFEITVBNRMK-JAGXHNFQSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 10gm/kg (10000mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 intravenous > 200mg/kg (200mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 oral > 15gm/kg (15000mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.
mouse LD50 subcutaneous 7500mg/kg (7500mg/kg)   Antimicrobial Agents and Chemotherapy. Vol. 17, Pg. 109, 1980.

Storage Temperature: 2-8°C
Safety Data
 

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