70627918 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 19 20 21 21 21 10 13 11 29 14 19 19 10 15 16 16 17 15 20 18 20 18 32 33 11 22 12 23 13 24 25 14 26 27 28 17 30 18 21 31 34 35 36 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 2 1 1 1 1 1 10 1 5 11 22 1 1 11 2 10 12 23 3 1 13 1 12 14 26 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 5.9405 3.4026 6.6495 8.3724 4.6783 4.6783 2.866 2 2.866 4.9889 4.4026 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 7.4595 2 7.3567 5.4266 4.1201 5.2449 4.4553 6.4942 7.0231 7.3486 3.0935 5.8819 1.4631 2.3291 3.403 7.9734 7.293 6.74 0.1052 0.6096 2.6863 2.8644 -1.1527 -2.7621 -0.9574 -2.4574 -3.9574 -0.2021 0.6079 1.4159 1.1052 1.6916 -1.4574 -1.9574 -2.4574 -2.9574 3.2727 -1.4574 4.2674 -0.6413 0.056 1.9818 1.7268 0.8228 1.1339 1.8615 1.1471 -1.9574 -1.1474 -4.2674 -4.2674 4.3311 4.8841 4.2037 8 8 8 8 8 8 8 8 5 3 5 8 8 5 5 6 6 7 7 8 8 10 11 13 15 17 15 16 16 17 15 20 18 20 5 2 14 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 2 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 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F8BF4C1600A80106F16C0080802D1110A001502028541083580240C8401E44080D0002D30020F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(2S,5R)-5-adenin-9-yl-4-hydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H15N5O4/c1-6(18)20-3-7-2-8(19)12(21-7)17-5-16-9-10(13)14-4-15-11(9)17/h4-5,7-8,12,19H,2-3H2,1H3,(H2,13,14,15)/t7-,8?,12+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AIWPTOBJANGAJV-NEHBSLPKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.11240398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H15N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC[C@@H]1CC([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.11240398 21 3 2 1 0 0 0 0 1 -1