25245485 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 7 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 5 -1 6 -1 8 1 1 1 1 1 2 2 3 3 4 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 23 4 5 6 7 16 17 15 33 18 14 28 29 30 17 19 20 20 21 19 23 22 23 22 36 37 15 16 24 17 25 18 26 27 31 32 21 34 22 35 1 1 1 2 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 14 8 15 16 24 3 1 15 3 17 14 25 2 1 16 2 14 18 26 1 1 17 2 9 15 27 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 3.3992 4.4026 6.7485 3.7066 3.0918 2.4476 4.3508 6.7523 4.6783 4.6783 2.866 2 2.866 5.9422 5.9405 4.9917 4.9889 4.6844 3.732 5.2619 3.732 2.866 2 6.4942 6.4934 4.3795 5.4266 7.2545 6.3887 7.1158 5.2985 4.7071 6.6826 5.8819 1.4631 2.3291 3.403 3.4222 0.5015 -0.5904 2.4706 4.3738 3.1149 3.7296 1.5852 -1.2591 -2.8686 -1.0638 -2.5638 -4.0638 0.9988 -0.0012 1.3095 -0.3086 2.261 -1.5638 -2.0638 -2.5638 -3.0638 -1.5638 0.7164 0.2793 1.4075 -0.7477 1.9487 2.0874 1.083 2.3463 2.8806 -1.2069 -2.0638 -1.2538 -4.3738 -4.3738 8 8 8 8 8 8 8 8 3 5 6 3 8 8 9 9 10 10 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 23 22 23 8 3 18 9 21 22 -1 Compound Canonicalized 5 2010.01.29 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 10 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 00000371C073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000083CE1970605F0BF4C1710A0410661648080802D1110A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-(6-aminopurin-9-yl)-3-azaniumyl-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-(6-aminopurin-9-yl)-3-ammonio-4-hydroxy-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,4<I>R</I>)-5-(6-aminopurin-9-yl)-3-azaniumyl-4-hydroxyoxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-(6-aminopurin-9-yl)-3-azaniumyl-4-hydroxyoxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-(6-aminopurin-9-yl)-3-azaniumyl-4-oxidanyl-oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-adenin-9-yl-3-ammonio-4-hydroxy-tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/t4-,5?,7-,10?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WIVGZDLLXCRANL-HOGMLXFGSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.07124419 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14N6O6P- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.23 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-])[O-])[NH3+])O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3[C@@H](C([C@H](O3)COP(=O)([O-])[O-])[NH3+])O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 345.07124419 23 4 2 2 0 0 0 0 1 -1