24867536 -OEChem-04242414432D 76 79 0 1 0 0 0 0 0999 V2000 13.2428 -2.4812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 1.7249 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 8.6896 2.1181 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.4125 2.2961 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.2344 4.0190 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.1550 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2544 1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 2.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0213 3.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6356 2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 1.5317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3253 1.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4996 2.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 1.2264 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9854 2.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 1.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1032 2.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8208 3.2090 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.0042 1.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -0.9043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7473 0.1142 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8927 -2.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -0.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -2.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -3.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7413 -3.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.8563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2062 1.6643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2034 0.0462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1567 1.3536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9151 2.5644 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14.6571 1.8940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.0482 2.0659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2488 0.9811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9667 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1354 2.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2458 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7473 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7443 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -2.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2458 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7443 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2428 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 0.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.7623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -0.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7086 1.0712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4943 2.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8186 2.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5657 1.6765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9102 0.4617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 2.4534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5215 2.3715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4829 2.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6901 2.9057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 3.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 -1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5882 3.8099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8282 2.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6258 -0.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0582 0.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8658 -0.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0533 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0228 0.7421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6174 -4.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4303 -3.8862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3613 -3.3509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 3 19 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 4 21 2 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 29 8 1 6 0 0 0 30 9 1 1 0 0 0 9 62 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 34 1 0 0 0 0 11 65 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 15 71 1 0 0 0 0 18 72 1 0 0 0 0 31 22 1 1 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 36 23 1 6 0 0 0 23 42 1 0 0 0 0 23 43 2 0 0 0 0 24 40 2 0 0 0 0 24 41 1 0 0 0 0 25 39 2 0 0 0 0 25 48 1 0 0 0 0 26 45 1 0 0 0 0 26 48 2 0 0 0 0 27 45 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 49 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 37 1 1 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 38 1 1 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 41 1 0 0 0 0 40 63 1 0 0 0 0 41 45 2 0 0 0 0 42 44 2 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 67 1 0 0 0 0 44 47 1 0 0 0 0 44 49 1 0 0 0 0 46 47 2 0 0 0 0 46 68 1 0 0 0 0 47 69 1 0 0 0 0 48 70 1 0 0 0 0 M CHG 4 5 1 16 -1 20 -1 23 1 M END > 24867536 > 1 > 1300 > 21 > 7 > 13 > AAADceB7viNAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgQQCCAADBzh3wY98L9MFxCkQzZnZICCgC0xEqEJ2CA4dJiLeOLA2dGeZAhvgALbyCbwMAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > sodium;[(2R,3R,4S,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 > sodium;[(2R,3R,4S,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 > sodium;[(2R,3R,4S,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 > sodium;[(2R,3R,4S,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 > sodium;[(2R,3R,4S,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 > sodium;[(2R,3R,4S,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.Na/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);/q;+1/p-1/t10-,11+,13?,14-,15?,16+,20+,21+;/m0./s1 > RFGBSJGYGUYCBT-WHYFTQOFSA-M > 781.03455425 > C21H27N7NaO16P3S > 781.5 > 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.[Na+] > 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.[Na+] > 386 > 781.03455425 > 0 > 49 > 6 > 2 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 33 10 3 34 11 3 31 22 5 22 39 8 22 40 8 36 23 6 23 42 8 23 43 8 24 40 8 24 41 8 25 39 8 25 48 8 26 45 8 26 48 8 32 37 5 35 38 5 39 41 8 41 45 8 42 44 8 43 46 8 44 47 8 46 47 8 29 8 6 30 9 5 $$$$