5288994 -OEChem-10051720223D 72 76 0 1 0 0 0 0 0999 V2000 4.2559 -1.0773 1.0980 P 0 0 1 0 0 0 0 0 0 0 0 0 4.1470 -0.1374 -1.7070 P 0 0 1 0 0 0 0 0 0 0 0 0 0.3017 1.0700 3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.9625 -3.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 -1.7784 4.3174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -1.4565 2.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.4669 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 0.6460 -2.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -1.0138 2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.1800 -2.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -0.7741 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.2656 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -2.3432 1.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -1.0943 -2.2730 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5017 1.3120 -1.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 1.6890 2.1135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -2.0937 -1.7084 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1944 2.9787 1.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 2.5456 0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 4.3339 -0.5859 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 5.0888 -0.8788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 -3.7038 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -1.2928 3.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8605 -0.6885 2.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1747 -0.0828 3.3263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0216 0.6608 2.9598 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6643 1.2583 -2.9949 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4640 0.3430 -2.0895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5756 0.4208 -3.2906 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1870 -1.0141 -2.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2153 0.1311 2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 0.6430 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 2.5100 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 2.0081 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -2.6890 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -2.4370 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 3.3020 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -3.7003 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 -3.4416 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -4.0774 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 4.2422 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0934 -4.3697 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 3.4923 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -2.1297 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -0.5636 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -0.1575 4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 0.5952 3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 2.2384 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 0.3900 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 0.5789 -4.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 -1.2345 -3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 0.2876 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 1.0203 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3757 0.3852 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 1.6902 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 -2.1218 4.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -0.9836 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 2.0167 -4.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 1.5652 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.5012 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -2.3408 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -1.9080 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -3.7265 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -4.8641 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5859 -4.4054 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 -5.4137 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 3.5918 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 0.3808 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 5.7634 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 5.0218 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 -2.7663 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 -4.2039 0.4335 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 56 1 0 0 0 0 6 24 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 8 59 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 12 68 1 0 0 0 0 16 26 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 30 1 0 0 0 0 17 35 1 0 0 0 0 17 36 2 0 0 0 0 18 34 2 0 0 0 0 18 37 1 0 0 0 0 19 33 2 0 0 0 0 19 43 1 0 0 0 0 20 41 1 0 0 0 0 20 43 2 0 0 0 0 21 41 1 0 0 0 0 21 69 1 0 0 0 0 21 70 1 0 0 0 0 22 42 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 31 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 39 1 0 0 0 0 36 62 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 63 1 0 0 0 0 40 64 1 0 0 0 0 42 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 M CHG 2 14 -1 17 1 M END > DB03797 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMCRLFVYYFBZEZ-PLEFRAQWSA-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(CN)=C3)[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/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 > HMCRLFVYYFBZEZ-PLEFRAQWSA-N > C21H29N7O13P2 > 649.4416 > 649.129857073 > 15 > 72 > -0.041691235231509305 > 58.20075702232959 > 0 > 7 > 0 > 0 > 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]-3-(aminomethyl)-1lambda5-pyridin-1-ylium > -1.68 > -13.416856777606782 > -2.50 > 1 > 0 > 5 > 0 > 2.2830182639591623 > 1.8542389949094433 > 8.279033031506591 > 304.02000000000004 > 140.27019999999993 > 11 > 0 > 2.21e+00 g/l > biotin > 0 $$$$