70678923 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 15 15 15 11 11 11 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 1 6 1 12 -1 15 -1 17 -1 18 -1 50 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 8 8 9 9 10 14 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 32 35 35 10 11 12 13 11 15 16 35 17 18 19 35 27 28 25 42 26 43 29 33 27 30 31 30 34 45 31 32 33 34 34 48 49 26 27 36 28 37 38 29 39 40 41 32 44 33 46 47 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1 1 25 8 27 26 36 2 1 26 9 25 28 37 1 1 27 7 20 25 38 1 1 28 7 26 29 39 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 9.8781 11.601 13.3239 10.0562 11.4229 15.0467 7.3435 4.8055 6.0873 9.0681 10.6882 10.4645 9.2917 4.269 12.0093 11.1927 14.1339 13.9103 12.7375 6.0812 4.269 6.0812 3.403 2.5369 5.8055 6.3947 6.3919 7.3452 8.1552 5.135 6.6648 5.135 4.269 3.403 12.5138 5.525 5.7825 5.7794 7.8972 8.5028 7.71 4.4964 6.503 7.2848 4.269 12.1662 12.9591 2 2.5369 13.6571 1.9631 2.1411 2.3192 0.2402 3.864 2.4973 0.1986 0.703 2.4609 1.3767 2.5495 1.153 2.7731 -3.864 3.054 1.2283 2.9056 1.5092 3.1292 -1.0593 -0.864 -2.6687 -2.364 -0.864 0.7013 1.5093 -0.1088 1.1986 1.785 -1.364 -1.864 -2.364 -2.864 -1.364 1.7328 1.2542 1.6073 -0.2047 0.9162 2.2984 2.2165 1.2405 2.9209 -1.864 -0.244 1.2194 1.3014 -1.174 -0.244 0.9432 8 8 8 8 8 8 8 8 6 6 5 5 8 8 20 20 21 21 22 22 23 23 25 26 27 28 30 32 30 31 30 34 31 32 33 34 8 9 20 29 32 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 899 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073BC33000000000000000000000000000162400000200000000000000040018000001E0810082000081CE1960605B017CC1710A8410771748080802D1710A0015001A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-(phosphonatomethyl)phosphinate;hydron InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H18N5O13P3.3Na/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22;;;/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19);;;/q;3*+1/p-3/t4-,6-,7-,10-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PZFBXLDUBWIHCT-MSQVLRTGSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.95722939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H15N5Na3O13P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 587.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [H+].C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)NC(=NC2=O)N.[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 297 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.95722939 35 4 4 0 0 0 0 0 5 -1