123926 -OEChem-10051720143D 72 76 0 1 0 0 0 0 0999 V2000 4.0923 1.3695 -1.6529 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3089 -1.5809 -1.5464 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7423 2.7571 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -3.1789 0.8958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 4.3488 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 2.2321 1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -4.4818 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -2.3429 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 2.3104 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 -2.5562 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -0.1303 -1.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1391 1.3714 -3.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 1.7679 -0.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 -1.6538 -0.6993 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3710 -1.8391 -3.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 2.3618 3.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 1.2720 -1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -1.6397 2.4273 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1020 -0.5902 -2.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 1.7572 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 0.0850 -0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 -1.7685 -1.8468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 3.0550 0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7078 2.0633 0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5635 3.0703 -1.3315 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6134 2.3833 -0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5448 -3.2183 -0.8272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9946 -2.2641 0.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9432 -3.3730 -0.5291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1612 -2.7348 1.4394 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5546 2.0348 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -2.3437 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 1.0312 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 0.2717 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -0.7856 2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -1.5409 3.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 -0.1277 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 0.2478 3.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 -0.5273 4.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 0.3745 4.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -0.5989 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 1.1795 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 1.2040 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 0.7278 2.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 2.7991 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 1.0421 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 4.0651 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 3.2333 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -2.8674 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -1.2347 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 -4.3821 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 -3.5843 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 2.0782 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 1.0212 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 -2.4382 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.3328 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 4.9656 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 1.5865 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -5.0816 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -2.2743 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 0.2129 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -0.9225 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -2.2703 3.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -0.4389 5.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 1.1686 4.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3871 1.7258 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 0.9630 -3.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2763 -2.2815 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8152 -2.0913 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 1.2832 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -0.3353 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 0.9271 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 57 1 0 0 0 0 6 24 1 0 0 0 0 6 58 1 0 0 0 0 7 27 1 0 0 0 0 7 59 1 0 0 0 0 8 28 1 0 0 0 0 8 60 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 67 1 0 0 0 0 16 42 2 0 0 0 0 17 26 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 30 1 0 0 0 0 18 35 1 0 0 0 0 18 36 2 0 0 0 0 19 34 2 0 0 0 0 19 37 1 0 0 0 0 20 33 2 0 0 0 0 20 43 1 0 0 0 0 21 41 1 0 0 0 0 21 43 2 0 0 0 0 22 41 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 31 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 32 1 0 0 0 0 29 51 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 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 37 1 0 0 0 0 34 61 1 0 0 0 0 35 38 2 0 0 0 0 35 62 1 0 0 0 0 36 39 1 0 0 0 0 36 63 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 42 44 1 0 0 0 0 43 66 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 44 72 1 0 0 0 0 M CHG 2 14 -1 18 1 M END > DB03363 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPVQNXLUPNWQHM-RBEMOOQDSA-N/SDF?record_type=3d > [H][C@]1(COP([O-])(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])([N+]3=CC=CC(=C3)C(C)=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 > KPVQNXLUPNWQHM-RBEMOOQDSA-N > C22H28N6O14P2 > 662.437 > 662.113872658 > 15 > 72 > -0.9916949242116524 > 58.97853256460644 > 0 > 6 > 0 > 0 > 3-acetyl-1-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > -0.89 > -9.254730074790674 > -2.53 > 1 > -1 > 5 > -1 > 2.2830185412804496 > 1.8542391603384296 > 4.930731180350675 > 295.07000000000005 > 142.19959999999992 > 11 > 0 > 2.12e+00 g/l > biotin > 0 $$$$