25113190 -OEChem-05181322322D 80 82 0 1 0 0 0 0 0999 V2000 2.6062 8.0020 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.8304 -1.1783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.5801 -0.3359 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 11.2950 0.8253 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 13.5835 -3.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9332 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9294 -4.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8875 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3172 1.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2727 0.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3838 1.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7276 -0.1836 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.8251 -1.0755 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.8357 -1.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6285 -0.6433 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.5317 -0.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4173 4.0992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 1.8031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0854 -0.1525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 6.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8592 -5.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8592 -6.6267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -4.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 -6.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 3.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -7.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 5.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1232 -2.7594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1214 -3.7594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1726 -2.4487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1698 -4.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8653 -1.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9130 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4428 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 2.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9130 -6.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 2.4057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0098 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2416 3.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 1.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0469 -6.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7469 3.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 -5.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4617 4.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 4.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 5.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 6.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 7.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6751 -3.0418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0234 -4.3716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5604 -2.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6075 -4.5059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4794 -1.4119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8880 -0.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4963 -4.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0628 -5.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 1.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6239 2.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0325 2.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 1.3482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 3.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 3.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 3.3038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 0.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4286 1.0883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6440 -5.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7776 1.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3534 3.1068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5100 -8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5839 -8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0758 4.6037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4844 5.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 4.6428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 4.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 5.4292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 6.9261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 7.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 6.9652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 6.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 8.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 1 80 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 28 6 1 1 0 0 0 29 7 1 1 0 0 0 7 55 1 0 0 0 0 8 32 1 0 0 0 0 9 38 1 0 0 0 0 37 11 1 1 0 0 0 11 67 1 0 0 0 0 17 42 2 0 0 0 0 20 46 2 0 0 0 0 31 21 1 6 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 34 2 0 0 0 0 22 36 1 0 0 0 0 23 33 2 0 0 0 0 23 43 1 0 0 0 0 24 41 1 0 0 0 0 24 43 2 0 0 0 0 25 42 1 0 0 0 0 25 44 1 0 0 0 0 25 68 1 0 0 0 0 26 41 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 46 1 0 0 0 0 27 47 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 32 1 6 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 41 2 0 0 0 0 37 42 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 60 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 43 66 1 0 0 0 0 44 45 1 0 0 0 0 44 71 1 0 0 0 0 44 72 1 0 0 0 0 45 46 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 47 48 1 0 0 0 0 47 76 1 0 0 0 0 47 77 1 0 0 0 0 48 78 1 0 0 0 0 48 79 1 0 0 0 0 M CHG 4 12 -1 13 -1 15 -1 18 -1 M END > 25113190 > 1 > 1240 > 21 > 6 > 17 > AAADcfB7vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH8L/MFxSoQQdxdIKAgC0REKABUKFoVBCDWBpAyEAeRAgPFgLTACDyMAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(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]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-(2-mercaptoethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3-oxolanyl] phosphate > [(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] phosphate > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butoxy]-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl] phosphate > [(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-keto-4-[[3-keto-3-(2-mercaptoethylamino)propyl]amino]-2,2-dimethyl-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphate > InChI=1S/C21H36N7O16P3S/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)/p-4/t11-,14-,15-,16+,20-/m1/s1 > RGJOEKWQDUBAIZ-IBOSZNHHSA-J > -6.1 > 763.083909 > C21H32N7O16P3S-4 > 763.502366 > CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCS)O > CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCS)O > 359 > 763.083909 > -4 > 48 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 1 5 255 > 37 11 5 31 21 6 21 33 8 21 34 8 22 34 8 22 36 8 23 33 8 23 43 8 24 41 8 24 43 8 30 32 6 33 36 8 36 41 8 28 6 5 29 7 5 $$$$