N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate (165049-28-5)

With the CAS registry number 165049-28-5, the systematic name of N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate is 5-[2-(4-{[(1S)-4-Ethoxy-1-(ethoxycarbonyl)-4-oxobutyl]carbamoyl}phenyl)ethyl]-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-aminium 4-methylbenzenesulfonate. In addition, its molecular formula is C₂₄H₂₉N₅O₆^.C₇H₈O₃S and its molecular weight is 655.72.?

The other characteristics of N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid 1,5-diethyl ester 4-methylbenzenesulfonate can be summarized as: (1)Nominal mass: 655; (2)Average mass: 655.7186; (3)Monoisotopic mass: 655.231198; (4)ACD/LogP: 2.07; (5)# of Rule of 5 Violations: 2; (6)H bond acceptors: 11; (7)H bond donors: 5; (8)Freely Rotating Bonds: 13; (9)Polar Surface Area: 110.51??².

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-]S(=O)(=O)c1ccc(cc1)C.O=C(OCC)[C@@H](NC(=O)c1ccc(cc1)CCc2cnc3N\C(=N/C(=O)c23)[NH3+])CCC(=O)OCC
(2)InChI:InChI=1/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
(3)InChIKey:UANBXQTVHOIGGQ-LMOVPXPDBW
(4)Std. InChI:InChI=1S/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
(5)Std. InChIKey:UANBXQTVHOIGGQ-LMOVPXPDSA-N