12800105 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 7 7 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 19 12 13 11 28 14 30 12 15 16 10 26 27 16 17 15 19 18 19 18 32 33 11 13 20 12 21 22 14 23 24 25 17 29 18 31 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 2 1 10 5 13 11 20 2 1 11 2 12 10 21 2 1 12 1 4 11 22 1 1 13 1 10 14 23 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 7.6651 4.6783 4.6844 4.6783 2.866 2 2.866 4.9917 4.4026 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 5.4309 4.122 5.4266 6.4942 7.0999 6.307 5.1 4.0781 3.0935 5.8819 8.1674 1.4631 2.3291 3.403 0.8252 1.3296 2.0032 -0.4327 3.0874 -2.0422 -0.2375 -1.7374 -3.2374 2.1358 1.3278 0.5178 1.8252 2.4116 -0.7375 -1.2374 -1.7374 -2.2374 -0.7375 2.5735 1.8807 0.0786 1.5427 2.925 2.843 3.5474 3.2174 1.867 -1.2374 2.3668 -0.4275 -3.5474 -3.5474 8 8 8 8 8 8 8 8 5 6 5 5 8 8 4 4 6 6 7 7 8 8 10 11 12 13 15 17 15 16 16 17 15 19 18 19 5 2 4 14 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 334 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0000000000000000000000000000001624000002C000000000000005801F800001E0010080000083CE1970605F0BF4C1600A0010661640080802D1110A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-azanyl-5-(hydroxymethyl)oxolan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5S)-2-adenin-9-yl-4-amino-5-methylol-tetrahydrofuran-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ILDPUOKUEKVHIL-GQTRHBFLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11273833 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)N)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)CO)N)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11273833 19 4 4 0 0 0 0 0 1 -1