44357322 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 56 57 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 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 1 1 2 2 2 2 3 3 4 4 5 5 6 7 9 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 30 31 33 6 8 9 10 7 8 11 12 21 22 19 48 20 49 23 29 54 57 21 28 30 24 27 47 30 31 28 33 32 33 32 55 56 20 21 34 22 35 36 23 37 38 39 25 29 40 26 41 42 27 43 44 45 46 31 50 51 52 32 53 1 1 1 2 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 19 4 20 21 34 3 1 20 5 22 19 35 2 1 21 3 13 19 36 1 1 22 3 20 23 37 1 1 24 14 25 29 40 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 56 57 8.4752 10.198 5.9405 3.4026 4.6844 7.6651 11.1109 9.2852 9.0615 7.8888 10.6063 9.7897 4.6783 13.7006 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 12.8337 13.04 14.0343 14.4426 3.732 11.9209 5.2619 3.732 2.866 2 4.122 5.4309 5.4266 6.4942 7.0999 6.307 12.8024 12.4233 13.0389 13.9044 14.6236 14.979 14.8079 13.7665 3.0935 5.1 12.2685 11.4757 5.8819 1.4631 8.8084 2.3291 3.403 10.2428 2.272 2.45 0.5075 1.0119 2.7698 1.6856 2.0417 2.8584 1.4619 3.082 3.3629 1.5372 -0.7504 2.7183 -2.3598 -0.5551 -2.0551 -3.5551 1.0102 1.8182 0.2002 1.5075 2.0939 2.2198 1.2413 1.135 2.0479 -1.0551 2.6281 -1.5551 -2.0551 -2.5551 -1.0551 1.5631 2.2558 -0.239 1.2251 2.6073 2.5254 2.839 1.1775 0.6213 0.5288 0.9424 1.737 2.5488 3.3348 1.5494 3.2298 3.1415 3.0596 -1.5551 -0.7451 0.896 -3.8651 -3.8651 3.8651 8 8 8 8 8 8 8 8 3 5 5 5 5 8 8 13 13 15 15 16 16 17 17 19 20 21 22 24 28 31 28 30 30 31 28 33 32 33 4 5 13 23 29 31 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 784 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S)-pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2S)-2-pyrrolidinyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>S</I>)-pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S)-pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S)-pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2S)-pyrrolidin-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N6O10P2/c16-13-10-14(19-6-18-13)21(7-20-10)15-12(23)11(22)9(30-15)5-29-33(26,27)31-32(24,25)28-4-8-2-1-3-17-8/h6-9,11-12,15,17,22-23H,1-5H2,(H,24,25)(H,26,27)(H2,16,18,19)/t8-,9+,11-,12?,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZSVYJJBQUMLTKA-UPCYCNJXSA-N 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 2021.05.07 510.10291498 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N6O10P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(NC1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C[C@H](NC1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 234 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.10291498 33 5 4 1 0 0 0 0 1 -1