69965343 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 8 8 7 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 1 2 2 3 3 4 4 5 6 7 9 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 27 27 27 28 28 28 5 6 7 8 19 20 17 36 18 37 21 42 43 27 29 29 19 22 23 23 24 22 26 25 26 25 40 41 29 49 50 18 19 30 20 31 32 21 33 34 35 24 38 25 39 28 44 45 46 47 48 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 17 3 19 18 30 2 1 18 4 17 20 31 1 1 19 2 11 17 32 1 1 20 2 18 21 33 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 4.194 3.328 3.2152 3.2152 1.403 0.5369 1.403 2.462 2.9395 3.5287 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 5.0601 5.9261 3.328 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 4.6615 5.4586 6.2361 6.463 5.6161 1.9251 2.462 6.1371 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 10.5933 9.0933 3.1147 1.5053 3.31 1.81 0.31 10.5933 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 10.0933 10.5933 10.0933 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 9.6184 9.6184 10.0564 10.9033 11.1303 10.2833 11.2133 8 8 8 8 8 8 8 8 6 6 5 5 8 8 11 11 12 12 13 13 14 14 17 18 19 20 22 24 22 23 23 24 22 26 25 26 3 4 11 21 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F8BF4C1710A84106617C8080802D1110A001502028541183580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 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;ethyl carbamate 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;carbamic acid ethyl ester 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;ethyl carbamate 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;ethyl carbamate 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;ethyl carbamate 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;urethan InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.C3H7NO2/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;1-2-6-3(4)5/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);2H2,1H3,(H2,4,5)/t4-,6-,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APQXWFCGQIIOOF-MCDZGGTQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.11076327 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H21N6O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N.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 CCOC(=O)N.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 2021.05.07 238 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.11076327 29 4 4 0 0 0 0 0 2 -1