Mrv2104 05272302302D 31 33 0 0 0 0 999 V2000 1.0097 -6.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -7.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 -7.9161 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -8.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -7.8298 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0291 -8.0023 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9234 -5.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -5.5270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 -4.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -3.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -5.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -4.1070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -4.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -3.4395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 12 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 17 22 2 0 0 0 0 14 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 24 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 M CHG 4 5 -1 6 -1 28 -1 31 -1 M END > NP0339872 > NP-MRD > OC1C(COP([O-])([O-])=O)OC(C1O)N1C=NC2=C1N=CN=C2NC(CC([O-])=O)C([O-])=O > InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4 > OFBHPPMPBOJXRT-UHFFFAOYNA-J > C14H14N5O11P > 459.266 > 459.044937608 > 14 > 45 > 38.34036693112135 > 0 > 3 > -4 > 0 > 2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate > -4.966493556760103 > 1 > 3 > -4 > 2.1273896407472517 > 1.2193565473234955 > 4.500434259987717 > 257.99999999999994 > 115.60659999999999 > 9 > 0 > 2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}purin-6-yl)amino]butanedioate > 0 > NP0339872 > adenylo-succinate $$$$