44357271 -OEChem-04252411592D 81 84 0 1 0 0 0 0 0999 V2000 8.2225 2.3191 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.9373 3.4803 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 9.2258 -0.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5718 -1.6935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5756 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 1.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 6.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 6.4069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9595 3.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9151 3.2707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2709 2.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1741 2.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1469 4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 2.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -2.3622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 4.1833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0851 -3.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5015 -3.9717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -2.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -3.6670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -5.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0851 -6.6310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8122 -1.4117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7638 -1.1043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7655 -0.1043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8150 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6744 4.8511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2692 5.7654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5076 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 5.6626 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0649 4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6522 4.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -3.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5851 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5851 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6893 -4.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0851 -4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -2.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0851 -4.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5851 -5.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5851 -5.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2498 -1.8509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6657 -1.7165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3175 -0.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2028 0.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 4.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 6.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1217 1.2432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 1.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 5.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 4.8774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 4.1188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9938 3.5666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2663 4.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6749 5.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1386 -1.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5118 1.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3951 -2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 7.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 6.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0025 -4.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6928 -4.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1678 -3.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4775 -3.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5025 -5.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1928 -5.5096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -2.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6678 -4.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9775 -4.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0025 -5.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6928 -6.3756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 -5.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2262 -5.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1409 1.4055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 4.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1678 -5.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4775 -5.1544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7051 -6.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7751 -7.1680 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 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 58 1 0 0 0 0 25 5 1 6 0 0 0 5 59 1 0 0 0 0 6 29 1 0 0 0 0 28 7 1 1 0 0 0 7 61 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 33 1 0 0 0 0 11 76 1 0 0 0 0 13 77 1 0 0 0 0 23 15 1 6 0 0 0 15 32 1 0 0 0 0 15 34 1 0 0 0 0 16 27 1 0 0 0 0 16 31 1 0 0 0 0 16 55 1 0 0 0 0 17 32 1 0 0 0 0 17 36 1 0 0 0 0 17 60 1 0 0 0 0 18 32 2 0 0 0 0 18 35 1 0 0 0 0 19 34 2 0 0 0 0 19 40 1 0 0 0 0 20 38 1 0 0 0 0 20 40 2 0 0 0 0 21 38 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 22 43 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 29 1 6 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 35 38 2 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > 44357271 > 1 > 994 > 19 > 10 > 16 > AAADcfB7/AMAAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAAAFgB+AAAHgAQCCAACDzhlwYF8L/MFxCgQQZhZICAgC0REKABUKAoVBCDWAJAyEAeRAgPEALTACHwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [[(2R,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3R,5R)-5-[6-amino-8-(6-aminohexylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4-dihydroxy-2-pyrrolidinyl]methyl hydrogen phosphate > [[(2R,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3R,5R)-5-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl hydrogen phosphate > [[(2R,3R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate > InChI=1S/C21H38N8O12P2/c22-5-3-1-2-4-6-24-21-28-14-18(23)26-10-27-19(14)29(21)20-17(33)16(32)13(40-20)9-39-43(36,37)41-42(34,35)38-8-11-15(31)12(30)7-25-11/h10-13,15-17,20,25,30-33H,1-9,22H2,(H,24,28)(H,34,35)(H,36,37)(H2,23,26,27)/t11-,12?,13-,15+,16+,17?,20-/m1/s1 > DTGREIQKRPEURA-CKBVMLSSSA-N > -9.7 > 656.20844267 > C21H38N8O12P2 > 656.5 > C1C(C(C(N1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)O)O)O > C1C([C@H]([C@H](N1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C@@H](O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)O)O)O > 312 > 656.20844267 > 0 > 43 > 5 > 2 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 23 15 6 15 32 8 15 34 8 18 32 8 18 35 8 19 34 8 19 40 8 20 38 8 20 40 8 26 29 6 27 33 5 34 35 8 35 38 8 24 4 3 25 5 6 28 7 5 30 8 3 $$$$