23279499 -OEChem-03292408272D 47 49 0 1 0 0 0 0 0999 V2000 2.8660 -3.0236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7795 1.9948 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.1425 3.6884 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 7.5056 5.3820 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4806 -2.5502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 -0.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0868 1.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4721 2.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 2.3022 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8279 1.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8129 4.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 4.3588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.8845 3.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1982 6.3336 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4571 5.6894 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5540 5.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -3.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4103 -4.8283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.5236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.0236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6726 -1.9610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6743 -0.9610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7210 -2.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7238 -0.6503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4164 0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 -4.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2255 -1.6804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 -1.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -2.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0356 0.7905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 0.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0474 -2.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0503 -0.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6139 -4.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -6.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.3336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -2.9867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -3.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -4.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 2 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 23 6 1 1 0 0 0 6 40 1 0 0 0 0 24 7 1 1 0 0 0 7 41 1 0 0 0 0 8 27 1 0 0 0 0 25 18 1 6 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 28 2 0 0 0 0 20 32 1 0 0 0 0 21 31 1 0 0 0 0 21 32 2 0 0 0 0 22 31 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 6 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 29 42 1 0 0 0 0 30 31 2 0 0 0 0 33 45 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 M CHG 4 10 -1 13 -1 15 -1 16 -1 M END > 23279499 > 1 > 825 > 18 > 3 > 8 > AAADccBzvANAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAACBzhlwaH8L9MFxigQQZhZICA0C1REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate > [[[(2R,3S,4R,5R)-5-[6-amino-2-(methylthio)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate > [[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate > [[[(2R,3S,4R,5R)-5-(6-amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate > [[[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate > [[[(2R,3S,4R,5R)-5-[6-amino-2-(methylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate > InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/p-4/t4-,6-,7-,10-/m1/s1 > XNOBOKJVOTYSJV-KQYNXXCUSA-J > -5.2 > 548.95216768 > C11H14N5O13P3S-4 > 549.24 > CSC1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N > CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N > 316 > 548.95216768 > -4 > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 25 18 6 18 28 8 18 29 8 19 29 8 19 30 8 20 28 8 20 32 8 21 31 8 21 32 8 26 27 6 28 30 8 30 31 8 23 6 5 24 7 5 $$$$