71299653 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 1 5 1 11 -1 13 -1 14 -1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 9 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 27 27 28 28 29 30 31 33 9 10 11 12 10 13 14 15 26 27 24 40 25 41 28 46 47 48 49 50 51 26 29 30 30 31 29 33 32 33 32 44 45 25 26 34 27 35 36 28 37 38 39 31 42 32 43 1 1 1 2 1 1 1 2 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 24 7 26 25 34 2 1 25 8 24 27 35 1 1 26 6 19 24 36 1 1 27 6 25 28 37 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 10.0843 11.8072 13.5301 11.6291 10.2624 7.5497 5.0117 6.2935 9.2743 10.8944 10.6707 9.498 12.72 12.2155 11.3989 8.3012 8.3012 0.5369 6.2874 6.2874 4.4752 3.6092 4.4752 6.0117 6.6009 6.5981 7.5514 8.3615 5.3412 6.871 5.3412 4.4752 3.6092 5.7293 7.0401 7.0358 8.1034 8.709 7.9162 4.7026 6.7092 7.491 3.0722 3.9383 5.0121 8.8381 7.7642 8.8381 7.7642 1.0739 0 6.1371 6.3151 6.4932 8.038 4.4142 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 5.9068 7.228 5.4023 12.5343 10.0364 6.2672 3.1147 1.5053 3.31 1.81 0.31 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 4.3233 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 12.8443 12.8443 10.3464 10.3464 6.5772 6.5772 8 8 8 8 8 8 8 8 6 6 5 5 8 8 19 19 20 20 21 21 22 22 24 25 26 27 29 31 29 30 30 31 29 33 32 33 7 8 19 28 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 618 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC330000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate;trihydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] phosphate;trihydrate 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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;trihydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;trihydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] phosphate;trihydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate;trihydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N5O10P2.3Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;;3*1H2/q;3*+1;;;/p-3/t4-,6-,7-,10-;;;;;;/m1....../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ONQRYXMRVZUBOG-QCSRICIXSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.00694249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H18N5Na3O13P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.O.O.O.[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N.O.O.O.[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 547.00694249 33 4 4 0 0 0 0 0 7 -1