70639864 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 15 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 2 2 3 4 4 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 22 22 22 24 25 25 25 3 5 6 7 15 16 13 14 22 25 39 16 19 20 20 21 19 24 23 24 23 41 42 14 15 26 16 27 17 28 29 18 30 31 32 33 34 21 35 23 36 37 38 40 43 44 45 1 1 1 2 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 2 1 1 1 1 1 1 1 13 3 14 15 26 3 1 14 4 13 16 27 3 1 15 2 13 17 28 1 1 16 2 8 14 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 42 43 44 45 5.3548 5.9405 4.6844 3.4026 6.0252 4.6128 6.0968 4.6783 4.6783 2.866 2 2.866 4.9917 4.4026 5.9422 4.9889 6.7523 7.6651 3.732 5.2619 3.732 2.904 2.866 2 5.7178 5.4309 4.122 6.4942 5.4266 7.0999 6.307 7.412 8.2311 7.9183 5.8819 3.4415 2.595 2.3666 4.0228 1.4631 2.3291 3.403 6.3078 5.5273 5.1278 2.8416 -0.1626 2.0997 0.3418 3.5836 3.5121 2.1712 -1.4205 -3.03 -1.2252 -2.7252 -4.2252 1.1481 0.3401 0.8374 -0.47 1.4238 1.0155 -1.7252 -2.2252 -2.7252 1.2087 -3.2252 -1.7252 4.5352 1.5857 0.893 0.555 -0.9091 1.9372 1.8552 0.4495 0.7623 1.5814 -2.2252 1.5178 1.7462 0.8996 3.3215 -1.4152 -4.5352 -4.5352 4.7258 5.1252 4.3446 8 8 8 8 8 8 8 8 3 3 5 5 8 8 8 8 9 9 10 10 11 11 13 14 15 16 19 21 19 20 20 21 19 24 23 24 3 4 17 8 21 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 515 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BF4C1510A0410661648080802D1110A001502028541083480240C8401F04080F0002D20021B040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-tetrahydrofuran-3-yl] methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-3-oxolanyl] methyl hydrogen phosphate 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)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-oxolan-3-yl] methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-adenin-9-yl-2-ethyl-4-methoxy-tetrahydrofuran-3-yl] methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H20N5O6P/c1-4-7-9(24-25(19,20)22-3)10(21-2)13(23-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H,19,20)(H2,14,15,16)/t7-,9?,10?,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JAURUSHIWZXVBX-QQNFCMCUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.11512037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H20N5O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OC)OP(=O)(O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H]1C(C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC)OP(=O)(O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.11512037 25 4 2 2 0 0 0 0 1 -1