The Guanosine,7,8-dihydro-8-oxo-7-(2-propen-1-yl)- with CAS registry number of 121288-39-9 is also known as Loxoribine. The IUPAC name is 2-Amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-prop-2-enyl-3H-purine-6,8-dione. It belongs to product categories of Heterocyclic Compounds; Bases & Related Reagents; Heterocycles; Nucleotides; Oligonucleotide Synthesis; Specialty Synthesis. In addition, the formula is C13H17N5O6 and the molecular weight is 339.30. This chemical should be sealed in cool, dry place away from oxidants. What's more, it is used as small-molecule immunostimulant.
Physical properties about Guanosine,7,8-dihydro-8-oxo-7-(2-propen-1-yl)- are: (1)ACD/LogP: -1.81; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.81; (4)ACD/LogD (pH 7.4): -1.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.48; (8)ACD/KOC (pH 7.4): 2.48; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.812; (13)Molar Refractivity: 76.2 cm3; (14)Molar Volume: 176.1 cm3; (15)Surface Tension: 92.8 dyne/cm; (16)Density: 1.92 g/cm3; (17)Flash Point: 311.7 °C; (18)Enthalpy of Vaporization: 101.3 kJ/mol; (19)Boiling Point: 591.8 °C at 760 mmHg; (20)Vapour Pressure: 1.81E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C3/N=C(/N)NC\1=C3\N(C(=O)N/1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C\C=C
2. InChI: InChI=1/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
3. InChIKey: VDCRFBBZFHHYGT-IOSLPCCCBV
4. Std. InChI: InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
5. Std. InChIKey: VDCRFBBZFHHYGT-IOSLPCCCSA-N
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