70679353 -OEChem-04262410522D 85 88 0 1 0 0 0 0 0999 V2000 8.2225 2.0506 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.9373 3.2118 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.2258 -0.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5718 -1.9620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5756 0.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 1.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 6.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 6.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 3.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 3.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1741 2.3580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 4.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 2.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -2.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 3.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0851 -3.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -4.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -2.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -3.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -5.4354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8122 -1.6802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7638 -1.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7655 -0.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8150 -0.0621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6744 4.5826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 5.4969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5076 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 5.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0649 4.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -3.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -3.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5851 -4.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5851 -4.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -4.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0851 -5.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0851 -5.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5851 -6.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5851 -6.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0851 -6.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0851 -6.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 -2.1193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6657 -1.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3175 -0.6552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 0.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 3.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 6.0174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1217 0.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 1.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 5.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 4.6089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 3.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 3.2981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 4.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 4.9926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1386 -1.7108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 0.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3951 -2.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 6.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0025 -4.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6928 -4.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1678 -4.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 -3.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5025 -5.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 -5.7780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6678 -4.9554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9775 -4.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0025 -6.2456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6928 -6.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1678 -5.8214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4775 -5.4229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -5.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 -5.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 1.1370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5025 -7.1116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1928 -7.5101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 4.3802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0851 -7.5195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7052 -6.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0851 -6.2795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 23 4 1 1 0 0 0 4 59 1 0 0 0 0 24 5 1 1 0 0 0 5 60 1 0 0 0 0 6 28 1 0 0 0 0 27 7 1 6 0 0 0 7 62 1 0 0 0 0 29 8 1 6 0 0 0 8 65 1 0 0 0 0 9 33 1 0 0 0 0 11 79 1 0 0 0 0 13 82 1 0 0 0 0 22 15 1 6 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 26 1 0 0 0 0 16 30 1 0 0 0 0 16 56 1 0 0 0 0 17 31 1 0 0 0 0 17 35 1 0 0 0 0 17 61 1 0 0 0 0 18 31 2 0 0 0 0 18 34 1 0 0 0 0 19 32 2 0 0 0 0 19 40 1 0 0 0 0 20 37 1 0 0 0 0 20 40 2 0 0 0 0 21 37 1 0 0 0 0 21 77 1 0 0 0 0 21 78 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 6 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 1 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 32 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 37 2 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 41 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 70679353 > 1 > 1010 > 18 > 9 > 17 > AAADcfB7vAMAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB+AAAHgAQCCAACDzhlwYH8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwsIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [[(2R,3S,4R,5R)-5-[6-amino-8-(octylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3S,4R,5R)-5-[6-amino-8-(octylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidinyl]methyl hydrogen phosphate > [[(2R,3S,4R,5R)-5-[6-amino-8-(octylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3S,4R,5R)-5-[6-amino-8-(octylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3S,4R,5R)-5-[6-azanyl-8-(octylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3S,4R,5R)-5-[6-amino-8-(octylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/t13-,14+,15-,17-,18-,19-,22-/m1/s1 > HQJQCBXMIIQUTE-WBZRXDBSSA-N > -4.5 > 669.22884376 > C23H41N7O12P2 > 669.6 > CCCCCCCCNC1=NC2=C(N=CN=C2N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)N > CCCCCCCCNC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](CN4)O)O)O)O)N > 286 > 669.22884376 > 0 > 44 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 22 15 6 15 31 8 15 32 8 18 31 8 18 34 8 19 32 8 19 40 8 20 37 8 20 40 8 25 28 6 26 33 5 32 34 8 34 37 8 23 4 5 24 5 5 27 7 6 29 8 6 $$$$