25245486 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 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 1 1 1 1 1 2 2 3 3 4 5 6 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 32 18 37 38 17 19 20 14 30 31 20 21 19 23 22 23 22 35 36 15 16 24 17 25 18 26 27 28 29 21 33 22 34 1 1 1 2 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 14 9 15 16 24 3 1 15 3 17 14 25 2 1 16 2 14 18 26 1 1 17 2 8 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 38 8.4752 5.9405 3.4026 7.6651 9.2852 9.0615 7.8888 4.6783 4.6844 4.6783 2.866 2 2.866 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 2.866 2 5.4309 4.122 6.4942 5.4266 7.0999 6.307 5.1 4.0781 3.0935 5.8819 1.4631 2.3291 3.403 9.8512 8.8084 2.5896 0.8252 1.3296 2.0032 3.176 1.7796 3.3996 -0.4327 3.0874 -2.0422 -0.2375 -1.7374 -3.2374 2.1358 1.3278 1.8252 0.5178 2.4116 -0.7375 -1.2374 -1.7374 -2.2374 -0.7375 2.5735 1.8807 1.5427 0.0786 2.925 2.843 3.5474 3.2174 1.867 -1.2374 -0.4275 -3.5474 -3.5474 2.9228 1.2136 8 8 8 8 8 8 8 8 3 6 5 3 8 8 8 8 10 10 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 23 22 23 9 3 18 8 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,4<I>R</I>)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-(6-aminopurin-9-yl)-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,4R)-5-adenin-9-yl-3-amino-4-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen 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)/t4-,5?,7-,10?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WIVGZDLLXCRANL-HOGMLXFGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.07906922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H15N6O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.24 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)N)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)N)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 2021.05.07 346.07906922 23 4 2 2 0 0 0 0 1 -1