447288 -OEChem-05142417202D 70 74 0 1 0 0 0 0 0999 V2000 9.8081 6.9600 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 8.0264 5.9496 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0 6.3060 0.8946 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1662 2.3979 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.6428 -2.1996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7966 3.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -1.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -3.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3098 -0.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0303 2.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3050 6.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3021 1.8946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 -2.9481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.8907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6695 1.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 3.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 5.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 3.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -3.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3165 3.8908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2226 5.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0867 3.9013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -4.6713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -6.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 -2.1934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9555 -3.1456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4496 -1.6087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9555 -3.1495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6905 5.4254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6905 4.4254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4226 5.4254 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.4226 4.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 4.4046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7966 5.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 5.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3165 5.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0264 3.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2226 4.4046 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7811 -4.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -3.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -5.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 -2.6301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -3.0463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -3.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 6.2754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6971 3.5754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4178 6.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 6.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5565 3.3054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -0.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 -0.7187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8941 3.7846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 4.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 3.7912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6730 -2.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1627 -3.8852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7601 4.7136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 5.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -4.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -6.2494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0843 3.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6248 4.2092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 1.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8712 -6.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -6.3322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 1.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 26 7 1 1 0 0 0 7 59 1 0 0 0 0 27 8 1 1 0 0 0 8 60 1 0 0 0 0 9 34 1 0 0 0 0 10 39 1 0 0 0 0 11 38 2 0 0 0 0 13 42 2 0 0 0 0 14 67 1 0 0 0 0 16 70 1 0 0 0 0 18 30 1 0 0 0 0 18 32 1 0 0 0 0 18 52 1 0 0 0 0 19 31 1 0 0 0 0 19 33 1 0 0 0 0 19 53 1 0 0 0 0 29 20 1 6 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 33 2 0 0 0 0 21 40 1 0 0 0 0 22 38 1 0 0 0 0 22 40 1 0 0 0 0 22 62 1 0 0 0 0 23 40 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 42 1 0 0 0 0 24 44 2 0 0 0 0 25 44 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 34 1 6 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 30 49 1 1 0 0 0 31 50 1 1 0 0 0 32 33 1 0 0 0 0 32 38 1 0 0 0 0 32 51 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 6 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 39 57 1 0 0 0 0 39 58 1 0 0 0 0 40 61 1 0 0 0 0 41 43 2 0 0 0 0 41 63 1 0 0 0 0 43 44 1 0 0 0 0 43 64 1 0 0 0 0 M CHG 2 1 -1 2 -1 M END > 447288 > 1 > 1430 > 18 > 9 > 9 > AAADceB7/ANgAAAAAAAAAAAAAAAAASAAAAAsQIEAAAAAAACAAAAAHgQQCCAACDzhwAYBAAPABxCoQCN2dICAAAEgAgAJCIG4ABmDVAoA6CAfUAAHVwKbIALwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > (5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-keto-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate > InChI=1S/C19H28N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8-11,16-18,23,28-29,43-44H,3-4,21H2,(H,24,25)(H,26,30)(H,32,33)(H,34,35)(H2,20,22,31)/p-2/t5-,6-,8+,9?,10-,11-,16-,17-,18?/m1/s1 > PKWAKKJSUZGTSO-NWYFKPEESA-L > -12.1 > 700.05359926 > C19H26N8O13P2S2-2 > 700.5 > C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(C4C(O3)NC5=NC(NC(=O)C5N4)N)[S-])[S-])O)O > C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=NC(NC(=O)C5N4)N)[S-])[S-])O)O > 313 > 700.05359926 > -2 > 44 > 7 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 29 20 6 20 41 8 20 42 8 40 23 3 24 42 8 24 44 8 28 34 6 30 49 5 31 50 5 32 38 3 35 39 6 41 43 8 43 44 8 26 7 5 27 8 5 $$$$