The Coenzyme A, lithiumsalt (1:3), with the CAS registry number 18439-24-2, is also known as AC1L3E39. Its EINECS registry number is 242-317-9. This chemical's molecular formula is C₂₁H₃₃Li₃N₇O₁₆P₃S and molecular weight is 785.3333. Its IUPAC name is called trilithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate.

Physical properties of Coenzyme A, lithiumsalt (1:3): (1)H-Bond Donor: 6; (2)H-Bond Acceptor: 20; (3)Rotatable Bond Count: 18; (4)Tautomer Count: 12; (5)Exact Mass: 785.139745; (6)MonoIsotopic Mass: 785.139745; (7)Topological Polar Surface Area: 356; (8)Heavy Atom Count: 51; (9)Formal Charge: 0; (10)Complexity: 1250; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 5; (13)Covalently-Bonded Unit Count: 4.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O[Li])OP(=O)(O[Li])OCC3OC(n2cnc1c(N)ncnc12)C(O)C3OP(O)(=O)O[Li]
(2)InChI: InChI=1/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/rC21H33Li3N7O16P3S/c1-21(2,16(34)19(35)27-4-3-12(32)26-5-6-51)8-41-50(39,46-24)47-49(38,45-23)40-7-11-15(43-48(36,37)44-22)14(33)20(42-11)31-10-30-13-17(25)28-9-29-18(13)31/h9-11,14-16,20,33-34,51H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H2,25,28,29)
(3)InChIKey: QSCBPHBAFBVXRK-AOFLUAFQAV