70587123 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 12 14 11 28 13 29 15 21 12 16 17 17 18 16 20 19 20 19 32 33 21 12 13 22 23 14 24 15 25 26 27 18 30 19 31 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 2 12 13 22 1 1 12 1 5 11 23 1 1 13 3 11 14 24 1 1 14 1 13 15 25 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 5.9405 3.4026 4.6844 7.6651 4.6783 4.6783 2.866 2 2.866 9.2852 4.4026 4.9889 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 8.4752 4.122 5.4266 5.4309 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 0.8252 1.3296 3.0874 2.0032 -0.4327 -2.0422 -0.2375 -1.7374 -3.2374 3.176 1.3278 0.5178 2.1358 1.8252 2.4116 -0.7375 -1.2374 -1.7374 -2.2374 -0.7375 2.5896 1.8807 0.0786 2.5735 1.5427 2.925 2.843 1.867 3.5474 -1.2374 -0.4275 -3.5474 -3.5474 8 8 8 8 8 8 8 8 6 5 6 5 8 8 5 5 6 6 7 7 8 8 11 12 13 14 16 18 16 17 17 18 16 20 19 20 2 5 3 15 18 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970605F0BF4C1600B0010661640080802D1110A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000000000000000000000 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 cyanate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyanic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl 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 cyanate 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 cyanate 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 cyanate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyanic acid [(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N6O4/c12-2-20-1-5-7(18)8(19)11(21-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,1H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNJMUTMCBWTIPU-IOSLPCCCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09200289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COC#N)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC#N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.09200289 21 4 4 0 0 0 0 0 1 -1