15938962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 16 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 13 14 16 18 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 34 36 37 37 38 39 39 39 40 40 40 41 41 42 43 43 43 44 44 46 47 48 48 48 38 42 8 9 10 11 9 12 14 15 12 13 16 17 29 30 27 55 28 56 31 61 41 72 74 29 32 33 33 34 32 36 35 36 35 59 60 37 40 42 45 47 46 47 45 75 76 28 29 49 30 50 51 31 52 53 54 34 57 35 58 38 43 39 41 62 63 44 64 65 66 67 68 69 70 71 45 46 73 48 77 78 79 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 27 6 29 28 49 2 1 28 7 27 30 50 1 1 29 5 18 27 51 1 1 30 5 28 31 52 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 15.5729 8.4752 10.198 11.9209 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 11.1109 12.7309 10.6063 9.7897 12.5073 11.3345 4.6783 4.6783 2.866 2 2.866 16.9755 20.2682 18.9791 19.911 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 16.2335 15.3667 14.4538 17.954 13.6438 16.5672 16.3398 18.6219 19.6004 18.3112 19.9576 20.6254 4.1201 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 8.8084 14.8014 14.0086 18.4804 17.7228 13.2962 14.089 16.8763 16.9563 16.4057 15.7233 10.2428 17.7045 12.2541 20.5177 19.497 20.1639 21.0395 21.0869 1.6998 1.966 2.144 2.3221 0.2015 0.7059 2.4638 1.3796 2.5524 1.156 2.776 1.7357 2.9085 3.0569 1.2312 1.5121 3.1322 -1.0564 -2.6658 -0.8611 -2.3611 -3.8611 2.5063 1.4302 0.2734 3.125 0.7042 1.5122 -0.1058 1.2015 1.7879 -1.3611 -1.8611 -2.3611 -2.8611 -1.3611 3.1768 2.6782 3.0866 2.7126 2.5002 1.5935 4.1711 1.9682 2.1745 1.0177 0.4797 -0.2647 0.1523 1.9498 -0.545 0.9191 2.3013 2.2194 1.2434 2.9238 -1.8611 -1.0511 -4.1711 -4.1711 0.59 3.6 3.518 3.0402 3.2878 1.9868 2.0687 1.056 4.1052 4.7876 4.237 3.5591 0.8899 0.9461 3.2528 3.5865 -0.6787 -0.7261 0.1494 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 1 1 18 18 19 19 20 20 21 21 23 23 24 24 25 25 27 28 29 30 32 34 37 44 44 38 42 32 33 33 34 32 36 35 36 37 42 45 47 46 47 6 7 18 31 34 35 38 45 46 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC03400000000000000000000000000162C480002C580000000000005801FE00001E04100820000C1CE1DF06AFF1BF4C1718A4431667648080F0AD7118B801583438541883788260C9401E44082F4003DB4822F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGOYXNBJKMNPDH-SAJUPQAESA-O Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.09748924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H31N9O13P3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 754.09748924 48 4 4 0 0 0 0 0 1 -1