69975840 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 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 3 3 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 7 -1 24 1 25 1 1 1 1 1 2 2 3 3 4 4 5 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 5 6 7 8 16 17 14 32 15 33 18 16 19 20 20 21 19 23 22 23 22 36 37 15 16 26 17 27 28 18 29 30 31 21 34 22 35 1 1 1 2 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 14 3 16 15 26 2 1 15 4 14 17 27 1 1 16 2 9 14 28 1 1 17 2 15 18 29 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 8.4752 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 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 10.198 8.6532 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 2.5896 0.8252 1.3296 3.0874 2.0032 3.176 1.7796 3.3996 -0.4327 -2.0422 -0.2375 -1.7374 -3.2374 1.3278 2.1358 0.5178 1.8252 2.4116 -0.7375 -1.2374 -1.7374 -2.2374 -0.7375 2.7677 0.8667 1.8807 2.5735 0.0786 1.5427 2.925 2.843 1.867 3.5474 -1.2374 -0.4275 -3.5474 -3.5474 8 8 8 8 8 8 8 8 6 6 5 5 8 8 9 9 10 10 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 23 22 23 3 4 9 18 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371CC73B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(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]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dilithium;[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.2Li/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(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 LUSBEJQHUFVMSO-IDIVVRGQSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.07944161 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12Li2N5O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [Li+].[Li+].C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 192 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.07944161 25 4 4 0 0 0 0 0 3 -1