14134847 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 15 15 11 11 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 3 1 4 1 12 -1 13 -1 1 1 1 1 2 2 2 2 5 5 6 6 7 7 8 10 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 24 25 26 27 29 8 9 10 11 9 12 13 14 22 23 20 36 21 37 24 42 22 25 26 26 27 25 29 28 29 28 40 41 21 22 30 23 31 32 24 33 34 35 27 38 28 39 1 1 1 2 1 1 1 2 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 20 6 22 21 30 2 1 21 7 20 23 31 1 1 22 5 15 20 32 1 1 23 5 21 24 33 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 8.4752 10.198 10.02 11.9209 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 11.1109 10.6063 9.7897 4.6783 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 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 2.1181 2.2961 4.019 2.4742 0.3536 0.858 2.6159 1.5317 2.7044 1.308 2.9281 1.8878 3.209 1.3833 -0.9043 -2.5137 -0.709 -2.209 -3.709 0.8563 1.6643 0.0462 1.3536 1.94 -1.209 -1.709 -2.209 -2.709 -1.209 0.3043 2.1019 -0.3929 1.0712 2.4534 2.3715 1.3955 3.0759 -1.709 -0.899 -4.019 -4.019 0.7421 8 8 8 8 8 8 8 8 6 6 5 5 8 8 15 15 16 16 17 17 18 18 20 21 22 23 25 27 25 26 26 27 25 29 28 29 6 7 15 24 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 4 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 00000371C073BC330000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(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] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N5O10P2.2Na/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);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ORKSTPSQHZNDSC-IDIVVRGQSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.99330419 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13N5Na2O10P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.17 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.[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.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.99330419 29 4 4 0 0 0 0 0 3 -1