70445994 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 15 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 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 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 27 27 28 29 29 30 30 31 31 32 5 6 7 8 19 20 17 39 18 40 21 45 46 19 22 23 23 24 22 26 25 26 25 43 44 16 27 16 28 51 18 19 33 20 34 35 21 36 37 38 24 41 25 42 28 29 30 31 47 32 48 32 49 50 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 17 3 19 18 33 2 1 18 4 17 20 34 1 1 19 2 9 17 35 1 1 20 2 18 21 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 7.0121 4.4775 1.9395 3.2213 6.2021 7.8221 7.5985 6.4257 3.2152 3.2152 1.403 0.5369 1.403 5.1998 5.1998 5.7834 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 4.2536 4.2536 3.3876 3.3876 2.5216 2.5216 2.659 3.9678 3.9635 5.0311 5.6368 4.844 1.6304 3.637 4.4188 0 0.866 1.9399 8.3881 7.3453 3.3876 3.3876 1.9846 1.9846 6.4034 6.1371 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 3.1147 1.5053 3.31 1.81 0.31 9.9075 11.5169 10.7122 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 10.2122 11.2122 9.7122 11.7122 10.2122 11.2122 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 6.4703 4.7611 9.0922 12.3322 9.9022 11.5222 10.7122 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 17 18 19 20 22 24 27 27 28 29 30 31 22 23 23 24 22 26 25 26 16 27 16 28 3 4 9 21 24 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF802000000000000000000000000000162C480003C400000000000005801FE00001E0018082000081CE1970635F0BF4E1710A2412663648082842D3112A019F8203874988B78A2C0D9D19E64086F8002DBC827F030020000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2H-benzotriazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate;2H-benzotriazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2<I>H</I>-benzotriazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2H-benzotriazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;2H-benzotriazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate;2H-benzotriazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.C6H5N3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-2-4-6-5(3-1)7-9-8-6/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1-4H,(H,7,8,9)/t4-,6-,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MNZVRNPZVRDUKD-MCDZGGTQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.11143197 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19N8O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=NNN=C2C=C1.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC2=NNN=C2C=C1.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 228 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.11143197 32 4 4 0 0 0 0 0 2 -1