70658632 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 15 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 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 3 3 4 5 6 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 20 21 22 22 22 23 24 24 26 27 27 27 28 28 28 4 5 6 7 16 17 15 22 14 27 43 24 28 17 20 21 21 23 20 26 25 26 25 48 49 15 16 29 17 30 18 31 32 19 33 34 35 36 37 23 38 24 39 40 25 41 42 44 45 46 47 50 51 52 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 14 4 15 16 29 3 1 15 3 14 17 30 3 1 16 2 14 18 31 1 1 17 2 9 15 32 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 6.9492 7.535 4.997 6.2788 7.6196 6.2072 7.6912 3 6.2727 6.2727 4.4605 3.5944 4.4605 6.5862 5.997 7.5367 6.5834 8.3467 9.2596 5.3265 6.8563 4.4985 5.3265 3.4985 4.4605 3.5944 7.3123 2 5.974 5.7165 8.0886 5.9709 8.6943 7.9015 9.0064 9.8255 9.5127 7.4763 5.0815 4.3919 2.9155 3.6051 5.6172 3.0575 7.9023 7.1217 6.7223 3.9235 4.9974 2.0011 1.38 1.9989 2.8416 -0.1626 0.3418 2.0997 3.5836 3.5121 2.1712 2.0773 -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 1.2087 -2.7252 1.2104 -3.2252 -1.7252 4.5352 2.079 1.2461 0.893 0.555 -0.5659 1.9372 1.8552 0.4495 0.7623 1.5814 -2.2252 1.4197 1.8194 0.9994 0.5997 3.3215 -1.4152 4.7258 5.1252 4.3446 -4.5352 -4.5352 2.699 2.0801 1.459 8 8 8 8 8 8 8 8 3 3 5 5 8 8 9 9 10 10 11 11 12 12 14 15 16 17 20 23 20 21 21 23 20 26 25 26 4 3 18 9 23 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 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 2 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 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-(2-methoxyethoxy)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-(2-methoxyethoxy)-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-(2-methoxyethoxy)oxolan-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-(2-methoxyethoxy)oxolan-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-(2-methoxyethoxy)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-(2-methoxyethoxy)tetrahydrofuran-3-yl] methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N5O7P/c1-4-9-11(27-28(21,22)24-3)12(25-6-5-23-2)15(26-9)20-8-19-10-13(16)17-7-18-14(10)20/h7-9,11-12,15H,4-6H2,1-3H3,(H,21,22)(H2,16,17,18)/t9-,11?,12?,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODQXIJAQJDBCCB-HGOJYGERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.14133512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N5O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)OCCOC)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)OCCOC)OP(=O)(O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.14133512 28 4 2 2 0 0 0 0 1 -1