69331087 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 15 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 28 28 30 31 32 5 6 7 8 20 21 18 39 19 40 22 45 46 20 23 24 24 25 23 27 26 27 26 43 44 28 31 47 29 31 29 32 30 32 19 20 33 21 34 35 22 36 37 38 25 41 26 42 29 30 48 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 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 18 3 20 19 33 2 1 19 4 18 21 34 1 1 20 2 9 18 35 1 1 21 2 19 22 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 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 3.3876 2.5216 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 5.7834 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 5.3924 3.3876 6.4034 1.9846 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 10.8969 9.2875 9.0922 10.5922 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 10.5922 9.5922 11.0922 10.0922 9.5922 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 11.4863 11.7122 10.0922 9.2822 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 20 21 23 25 28 28 23 24 24 25 23 27 26 27 28 31 29 31 29 32 30 32 3 4 9 22 25 26 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 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 00000371E073F802000000000000000000000000000162C480002C580000000000005801FE00001E0010082000081CE197062DF0BFCD9710A0411667648080802D9112A00151A038741083588240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 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;7H-purine 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;7H-purine 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;7<I>H</I>-purine 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;7H-purine 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;7H-purine 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;7H-purine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.C5H4N4/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;1-4-5(8-2-6-1)9-3-7-4/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);1-3H,(H,6,7,8,9)/t4-,6-,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XLPHVMNLXIXZOF-MCDZGGTQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.10668094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N9O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N=CN2.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=C2C(=NC=N1)N=CN2.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 2021.05.07 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 467.10668094 32 4 4 0 0 0 0 0 2 -1