24867861 -OEChem-04252421002D 75 79 0 1 0 0 0 0 0999 V2000 13.2428 -2.3767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.8294 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.6896 2.2226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.4125 2.4007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.1550 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2544 1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0213 3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6356 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3253 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4996 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.3309 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9854 2.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1032 3.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8208 3.3135 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0042 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7473 0.2188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8927 -2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -3.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7413 -3.2453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2062 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2034 0.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1567 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9151 2.6689 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6571 1.9985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0482 2.1704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2488 1.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9667 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1354 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2458 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7473 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7443 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2458 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2428 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 1.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 0.0549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7086 1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4943 2.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0464 1.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9102 0.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4829 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6901 3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5882 3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8282 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0582 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8658 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0533 -2.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4303 -3.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3613 -3.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 28 7 1 6 0 0 0 29 8 1 6 0 0 0 8 61 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 14 70 1 0 0 0 0 17 71 1 0 0 0 0 30 21 1 1 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 35 22 1 6 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 26 72 1 0 0 0 0 26 73 1 0 0 0 0 27 48 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 1 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 1 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 69 1 0 0 0 0 M CHG 3 15 -1 19 -1 22 1 M END > 24867861 > 1 > 1300 > 21 > 7 > 13 > AAADceB7vgNAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgQQCCAADBzh3wY98L9MFxCkQzZnZICCgC0xEqEJ2CA4dJiLeOLA2dGeZAhvgALbyCbwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2S,5R)-5-(3-carbamothioyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl] hydrogen phosphate > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate > [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2S,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] hydrogen phosphate > [(2R,3R,4R,5R)-2-adenin-9-yl-5-[[[[(2S,5R)-3,4-dihydroxy-5-(3-thiocarbamoylpyridin-1-ium-1-yl)tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate > InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/p-1/t10-,11+,13?,14+,15?,16+,20+,21+/m0/s1 > OJNFDOAQUXJWED-BEOHHFKKSA-M > -6.6 > 758.04478497 > C21H27N7O16P3S- > 758.5 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)[O-])O)O)O)C(=S)N > C1=CC(=C[N+](=C1)[C@H]2C(C([C@@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)[O-])O)O)O)C(=S)N > 386 > 758.04478497 > -1 > 48 > 6 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 33 10 3 30 21 5 21 38 8 21 39 8 35 22 6 22 41 8 22 42 8 23 39 8 23 40 8 24 38 8 24 47 8 25 44 8 25 47 8 31 36 5 34 37 5 38 40 8 40 44 8 41 43 8 42 45 8 43 46 8 45 46 8 28 7 6 29 8 6 32 9 3 $$$$