46780089 -OEChem-05062419062D 74 78 0 1 0 0 0 0 0999 V2000 5.8379 5.0513 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 16.4699 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5753 4.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 13.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 5.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 15.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8046 13.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 6.6349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 14.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 5.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 4.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 5.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 17.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 17.1403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 4.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 15.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 3.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 12.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 1.5053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 10.5983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 12.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 10.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 9.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 4.8732 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 4.4102 14.7763 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 4.9966 13.9663 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 3.5287 5.6833 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0 3.5259 4.0652 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 4.4074 13.1583 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 3.4586 14.4689 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 2.5771 5.3759 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0 2.4586 14.4707 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 1.5771 5.3776 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 11.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 11.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 10.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 10.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 11.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 4.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 15.1399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 14.3298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 6.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 3.4761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2154 12.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 15.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 5.9659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 15.0907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 13.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 5.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 4.7576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 13.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 7.0949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 11.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 15.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 5.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2530 5.0066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 6.0279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 17.8018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 17.7465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8816 12.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 9.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 9.0930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 31 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 27 5 1 6 0 0 0 6 28 1 0 0 0 0 29 7 1 6 0 0 0 7 59 1 0 0 0 0 8 30 1 0 0 0 0 8 60 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 36 1 0 0 0 0 10 64 1 0 0 0 0 11 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 14 69 1 0 0 0 0 31 17 1 6 0 0 0 17 37 1 0 0 0 0 17 39 1 0 0 0 0 32 18 1 6 0 0 0 18 38 1 0 0 0 0 18 40 1 0 0 0 0 19 39 2 0 0 0 0 19 41 1 0 0 0 0 20 40 2 0 0 0 0 20 42 1 0 0 0 0 21 37 2 0 0 0 0 21 45 1 0 0 0 0 22 38 2 0 0 0 0 22 46 1 0 0 0 0 23 43 1 0 0 0 0 23 45 2 0 0 0 0 24 44 1 0 0 0 0 24 46 2 0 0 0 0 25 43 1 0 0 0 0 25 71 1 0 0 0 0 25 72 1 0 0 0 0 26 44 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 35 1 6 0 0 0 33 53 1 0 0 0 0 34 36 1 6 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 45 65 1 0 0 0 0 46 70 1 0 0 0 0 M ISO 8 27 13 28 13 29 13 30 13 31 13 32 13 33 13 34 13 M ISO 2 35 13 36 13 M END > 46780089 > 1 > 961 > 22 > 10 > 8 > AAADceB7/AMAAAAAAAAAAAAAAAAAAWLEiQAsWAAAAAAAAFgB/gAAHgAQCCAACBzhlwYF8L9MFxCgQQZhZICAgC0REKABUCAoVBCDWAJAyEAeRAgPAALTACDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate > [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)-3-(2,3,4,5-13C4)oxolanyl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)-3-(2,3,4,5-13C4)oxolanyl] dihydrogen phosphate > [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate > [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate > [(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-(oxidanyl(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(oxidanyl(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate > [(2R,3S,5R)-2-adenin-9-yl-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate;[(2R,4S,5R)-5-adenin-9-yl-4-hydroxy-2-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-3-yl] dihydrogen phosphate > InChI=1S/2C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2*2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-;4-,6?,7+,10-/m11/s1/i2*1+1,4+1,6+1,7+1,10+1 > UQRXDDDXDPEXNS-SLSIEFPASA-N > 704.15971795 > C20H28N10O14P2 > 704.37 > C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)OP(=O)(O)O)N > C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[13C@H]([13CH]([13C@H](O3)[13CH2]O)OP(=O)(O)O)O)N.C1=NC(=C2C(=N1)N(C=N2)[13C@H]3[13C@H]([13CH]([13C@H](O3)[13CH2]O)O)OP(=O)(O)O)N > 372 > 704.15971795 > 0 > 46 > 6 > 2 > 0 > 0 > 10 > 2 > -1 > 1 5 255 > 31 17 6 17 37 8 17 39 8 32 18 6 18 38 8 18 40 8 19 39 8 19 41 8 20 40 8 20 42 8 21 37 8 21 45 8 22 38 8 22 46 8 23 43 8 23 45 8 24 44 8 24 46 8 33 35 6 34 36 6 37 41 8 38 42 8 41 43 8 42 44 8 27 5 6 28 6 3 29 7 6 30 8 3 $$$$