71190333 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 43 44 45 46 47 48 49 50 51 52 53 54 55 15 15 15 8 8 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 6 6 6 1 1 1 1 1 1 1 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 3 3 4 4 5 5 6 8 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 30 31 31 31 32 32 32 33 33 33 6 7 8 9 7 10 11 12 10 13 14 15 22 23 21 41 25 31 32 33 52 23 26 27 27 28 26 30 29 30 29 44 45 22 24 34 25 35 24 36 37 38 39 40 28 42 29 43 46 47 48 49 50 51 53 54 55 1 1 1 2 1 1 1 2 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 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 8 9 3 1 2 7 10 11 12 3 1 21 5 22 24 34 3 1 22 4 21 25 35 1 1 23 4 16 24 36 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 43 44 45 46 47 48 49 50 51 52 53 54 55 8.4752 10.198 11.9209 5.9405 4.6844 7.6651 9.2852 9.0615 7.8888 11.1109 10.6063 9.7897 12.7309 12.5073 11.3345 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 8.6532 10.02 13.6438 5.4309 6.4942 5.4266 3.9425 3.9411 7.0999 6.307 4.0781 5.8819 1.4631 2.3291 3.403 8.0873 8.4001 9.2192 10.5222 9.6564 9.5178 12.2541 13.3906 14.2097 13.8969 2.1181 2.2961 2.4742 0.3536 2.6159 1.5317 2.7044 1.308 2.9281 1.8878 3.209 1.3833 3.0606 1.6642 3.2842 -0.9043 -2.5137 -0.709 -2.209 -3.709 1.6643 1.3536 0.0462 0.8563 1.94 -1.209 -1.709 -2.209 -2.709 -1.209 0.3952 4.019 2.6523 2.1019 1.0712 -0.3929 1.2719 0.4422 2.4534 2.3715 2.7458 -1.709 -0.899 -4.019 -4.019 0.6484 -0.1708 0.142 4.3826 4.5212 3.6554 1.0982 2.0863 2.3991 3.2182 3 3 8 8 8 8 8 8 8 8 3 5 5 8 8 1 2 16 16 17 17 18 18 19 19 21 22 23 26 28 8 11 26 27 27 28 26 30 29 30 5 25 16 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-methoxy-phosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphoric acid [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] [hydroxy(methoxy)phosphoryl] methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-methoxy-phosphoryl] [methoxy(oxidanyl)phosphoryl] methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphoric acid [[(2R,5R)-5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl]methoxy-methoxy-phosphoryl] [hydroxy(methoxy)phosphoryl] methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H22N5O12P3/c1-24-31(20,21)29-33(23,26-3)30-32(22,25-2)27-5-9-8(19)4-10(28-9)18-7-17-11-12(14)15-6-16-13(11)18/h6-10,19H,4-5H2,1-3H3,(H,20,21)(H2,14,15,16)/t8?,9-,10-,32?,33?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WAFQTQGIIWVXPU-QQYPZSLBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.04778215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H22N5O12P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OCC1C(CC(O1)N2C=NC3=C(N=CN=C32)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COP(=O)(O)OP(=O)(OC)OP(=O)(OC)OC[C@@H]1C(C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 226 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.04778215 33 5 2 3 0 0 0 0 1 -1