Mrv0541 02231219512D 58 61 0 0 1 0 999 V2000 23.6322 -11.0266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 30.8005 -16.9475 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.8608 -17.9054 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 34.5422 -18.6004 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 31.6072 -17.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9938 -16.7745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1143 -18.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6270 -19.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9734 -16.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0757 -18.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4574 -17.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3628 -18.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5738 -16.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6240 -21.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3453 -9.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6885 -20.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6275 -17.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6458 -17.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7216 -18.6852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2725 -11.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4264 -14.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3058 -12.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0666 -14.6857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9461 -12.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4209 -24.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 -21.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 -23.0954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7064 -22.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4209 -21.6065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9336 -15.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1269 -15.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8858 -11.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7402 -15.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6925 -11.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 -13.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 -18.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0064 -13.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5719 -10.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1065 -15.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7606 -16.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1723 -20.9834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1746 -19.6485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9574 -20.7298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9588 -19.9048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8255 -10.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8733 -14.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7528 -12.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4209 -23.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1353 -22.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1519 -9.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1353 -22.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7652 -9.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3974 -22.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7064 -22.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4055 -10.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7050 -8.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2122 -10.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5117 -9.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 45 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 2 0 0 0 0 6 33 1 0 0 0 0 7 36 1 0 0 0 0 44 8 1 1 0 0 0 13 31 1 0 0 0 0 43 14 1 1 0 0 0 15 50 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 20 45 2 0 0 0 0 21 46 2 0 0 0 0 22 47 2 0 0 0 0 23 35 1 0 0 0 0 23 46 1 0 0 0 0 24 34 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 41 26 1 6 0 0 0 26 49 1 0 0 0 0 26 53 1 0 0 0 0 27 51 1 0 0 0 0 27 53 2 0 0 0 0 28 48 1 0 0 0 0 28 54 2 0 0 0 0 29 49 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 31 46 1 0 0 0 0 32 34 1 0 0 0 0 35 37 1 0 0 0 0 42 36 1 6 0 0 0 37 47 1 0 0 0 0 38 45 1 0 0 0 0 38 52 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 44 1 0 0 0 0 48 51 2 0 0 0 0 49 51 1 0 0 0 0 50 55 2 0 0 0 0 50 56 1 0 0 0 0 52 57 2 0 0 0 0 52 58 1 0 0 0 0 55 57 1 0 0 0 0 56 58 2 0 0 0 0 M END > CHEM035608 > chemdb > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C=C1 > InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 > GPCAQTOAAYEBGJ-FFJUWABQSA-N > C29H42N7O18P3S > 901.666 > 901.151987801 > 18 > 79.58110222706651 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.00 > -5.444436385691612 > -2.45 > 1 > 4 > -4 > 1.8334045091176474 > 0.8252479618095778 > 4.946035100868589 > 383.85999999999984 > 198.9108 > 22 > 0 > 3.22e+00 g/l > [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-({2-[(2-{[2-(4-hydroxyphenyl)acetyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > 4-Hydroxyphenylacetyl-CoA > 117411-05-9 $$$$