Mrv0541 10231218322D 28 29 0 0 0 0 999 V2000 -0.3715 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 -1.7840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4492 -2.5687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4131 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 1.1889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -1.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -0.1701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 0.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -3.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 -3.9703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 -2.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -3.1499 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -0.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -0.6957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -2.4396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -3.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 4 8 1 1 0 0 0 10 1 1 0 0 0 0 11 9 2 0 0 0 0 12 5 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 13 9 1 0 0 0 0 14 6 2 0 0 0 0 14 9 1 0 0 0 0 2 15 1 6 0 0 0 3 16 1 6 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 22 4 1 0 0 0 0 22 7 1 0 0 0 0 23 8 1 0 0 0 0 23 19 1 0 0 0 0 23 20 1 0 0 0 0 23 21 2 0 0 0 0 2 24 1 1 0 0 0 3 25 1 1 0 0 0 4 26 1 6 0 0 0 27 7 1 0 0 0 0 28 8 1 0 0 0 0 M END > M2MDB000584 > M2MDB > [H]C(O)([C@@]1([H])OC([H])(NC2=C(N)C(O)=NC(=N)N2)[C@]([H])(O)[C@]1([H])O)P(O)(O)=O > InChI=1S/C9H16N5O8P/c10-1-5(13-9(11)14-6(1)17)12-7-3(16)2(15)4(22-7)8(18)23(19,20)21/h2-4,7-8,15-16,18H,10H2,(H2,19,20,21)(H4,11,12,13,14,17)/t2-,3+,4-,7?,8?/m0/s1 > CIEXRWBOBYOQGW-DOAYSINJSA-N > C9H16N5O8P > 353.2258 > 353.073649025 > 13 > 30.007162891454186 > 0 > 10 > 0 > 0 > {[(2S,3S,4R)-5-[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}phosphonic acid > -2.57 > -4.434789593777724 > -1.74 > 0 > 2 > 0 > 1.7245205126871226 > 1.2523010134216186 > 21.88602730358451 > 233.96999999999997 > 92.40949999999998 > 4 > 0 > 6.36e+00 g/l > [(2S,3S,4R)-5-[(5-amino-6-hydroxy-2-imino-3H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl](hydroxy)methylphosphonic acid > 0 > ECMDB04052 > 2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine $$$$