188966 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 15 15 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 1 2 2 2 2 3 3 4 4 5 7 9 10 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 24 26 5 6 7 8 6 9 10 11 18 19 17 34 21 39 40 41 19 22 23 23 24 22 26 25 26 25 37 38 18 20 27 21 28 20 29 30 31 32 33 24 35 25 36 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 1 2 1 17 4 20 18 27 2 1 18 3 17 21 28 1 1 19 3 12 20 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 38 39 40 41 8.4752 10.198 5.9405 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 4.9917 5.9422 4.9889 4.4026 6.7523 3.732 5.2619 3.732 2.866 2 5.4309 6.4942 5.4266 3.9425 3.9411 7.0999 6.307 4.0781 5.8819 1.4631 2.3291 3.403 8.8084 11.6131 10.2428 2.272 2.45 0.5075 2.7698 1.6856 2.8584 1.4619 3.082 2.0417 3.3629 1.5372 -0.7504 -2.3598 -0.5551 -2.0551 -3.5551 1.8182 1.5075 0.2002 1.0102 2.0939 -1.0551 -1.5551 -2.0551 -2.5551 -1.0551 2.2558 1.2251 -0.239 1.4258 0.5961 2.6073 2.5254 2.8997 -1.5551 -0.7451 -3.8651 -3.8651 0.896 2.4053 3.8651 8 8 8 8 8 8 8 8 6 5 5 8 8 12 12 13 13 14 14 15 15 17 18 19 22 24 22 23 23 24 22 26 25 26 4 21 12 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073BC030000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,5R)-5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DAEAPNUQQAICNR-RRKCRQDMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.03450107 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15N5O9P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.03450107 26 3 3 0 0 0 0 0 1 -1