2,4(1H,3H)-Pyrimidinedione,1-(2,3-anhydro-b-D-lyxofuranosyl)-5-methyl- (14486-22-7)

The 2',3'-Anhydroadenosine, with the CAS registry number 14486-22-7, is also known as 1-(2,3-Anhydro-beta-D-lyxofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione. This chemical's molecular formula is C₁₀H₁₁N₅O₃ and molecular weight is 249.229. Its IUPAC name is called 1-[(2R,4R)-2-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-4-yl]-5-methylpyrimidine-2,4-dione.

Physical properties of 2',3'-Anhydroadenosine: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.82; (8)ACD/KOC (pH 7.4): 17.52; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 71.61 Å²; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 53.91 cm³; (15)Molar Volume: 159.6 cm³; (16)Surface Tension: 57.9 dyne/cm; (17)Density: 1.505 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CN(C(=O)NC1=O)C2C3C(O3)C(O2)CO
(2)Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C3C(O3)[C@H](O2)CO
(3)InChI: InChI=1S/C10H12N2O5/c1-4-2-12(10(15)11-8(4)14)9-7-6(17-7)5(3-13)16-9/h2,5-7,9,13H,3H2,1H3,(H,11,14,15)/t5-,6?,7?,9-/m1/s1
(4)InChIKey: AXBTVCCVDAUCIY-SZDPNDIZSA-N