766 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 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 7 7 8 10 13 15 16 17 19 20 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 6 9 10 11 8 12 13 14 9 16 17 18 12 19 20 21 29 30 27 28 43 31 46 47 35 50 51 52 53 29 32 33 32 36 45 33 34 35 36 36 48 49 28 30 37 29 38 39 31 40 41 42 34 44 35 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 27 6 28 30 37 3 1 28 7 27 29 38 3 1 29 5 22 28 39 3 1 30 5 27 31 40 3 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 6.7577 9.8781 7.1208 11.601 7.3435 6.0873 4.8055 9.0681 7.4282 6.0158 7.4997 10.6882 10.4645 9.2917 4.269 6.8134 8.0724 6.1692 12.5138 12.0093 11.1927 6.0812 4.269 6.0812 3.403 2.5369 6.3947 5.8055 6.3919 7.3452 8.1552 5.135 6.6648 5.135 4.269 3.403 5.7825 5.525 5.7794 7.8972 8.5028 7.71 4.4964 7.2848 4.269 5.4258 10.2113 2 2.5369 7.2291 8.2023 13.0161 11.6458 1.9808 0.741 3.6744 0.9191 -1.0234 1.2388 -0.519 0.1547 2.7228 2.6512 1.3104 1.3274 -0.069 1.5511 -5.086 4.626 3.9818 3.367 0.5108 1.832 0.0063 -2.2813 -2.086 -3.8908 -3.586 -2.086 0.2873 -0.5207 -1.3308 -0.0234 0.563 -2.586 -3.086 -3.586 -4.086 -2.586 0.3853 0.0322 -1.4267 -0.3058 1.0764 0.9944 0.0185 -3.086 -1.466 2.4607 -0.6349 -2.396 -1.466 5.086 4.588 0.8744 2.3342 8 8 8 8 8 8 8 8 3 3 3 3 8 8 22 22 23 23 24 24 25 25 27 28 29 30 32 34 32 33 32 36 33 34 35 36 6 7 22 31 34 35 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BE03800000000000000000000000000162400000200000000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-oxolanyl] phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-amino-6-oxo-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(2-amino-6-keto-3H-purin-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUFLLCUFNHESEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.95699208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H17N5O17P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 341 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.95699208 36 4 0 4 0 0 0 0 1 -1