75652-49-2

The CAS registry number of 5'-Thymidylic acid,sodium salt (7CI,9CI) is 75652-49-2. This chemical is also known as Disodium 5'-O-phosphonatothymidine. The molecular formula of it is C₁₀H₁₃N₂Na₂O₈P and molecular weight is 366.1721. Its IUPAC name are the same which is called disodium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Physical properties about this chemical are: (1)ACD/LogP: -1.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.93; (4)ACD/LogD (pH 7.4): -5.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Rotatable Bond Count: 3; (13)Tautomer Count: 3; (14)Exact Mass: 366.020491; (15)MonoIsotopic Mass: 366.020491; (16)Topological Polar Surface Area: 151; (17)Heavy Atom Count: 23; (18)Formal Charge: 0; (19)Complexity: 518; (20)Isotope Atom Count: 0; (21)Defined Atom StereoCenter Count: 3; (22)Covalently-Bonded Unit Count: 3.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[O-]P([O-])(=O)OC[C@H]2O[C@@H](N\1C(=O)NC(=O)/C(=C/1)C)C[C@@H]2O
(2)InChI: InChI=1/C10H15N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18);;/q;2*+1/p-2/t6-,7+,8+;;/m0../s1
(3)InChIKey: AGSQMPPRYZYDFV-YDRITVCPBO