70602320 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 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 22 22 22 23 12 15 13 30 14 31 16 33 20 12 17 18 12 20 27 18 19 17 23 21 23 21 38 39 13 14 24 15 25 16 26 28 29 19 32 21 22 34 35 36 37 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 12 1 7 6 13 2 1 13 2 12 14 24 1 1 14 3 13 15 25 1 1 15 1 14 16 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 37 38 39 4.0384 6.5781 5.3024 3.3384 5.6129 4.6783 5.7969 4.6783 2.866 2 2.866 4.9889 5.5781 4.9917 4.0401 3.2321 3.732 5.2619 3.732 6.2022 2.866 7.1964 2 5.8606 5.6043 3.4872 6.3638 2.6365 2.9594 6.889 4.8883 5.8819 2.8374 7.1305 7.8129 7.2623 1.4631 2.3291 3.403 0.7135 1.2092 2.9714 3.2971 -1.9086 -0.5476 -0.1863 -2.1571 -0.3524 -1.8524 -3.3524 0.4029 1.2109 2.0209 1.7136 2.3027 -0.8524 -1.3524 -1.8524 -1.1005 -2.3524 -1.2068 -0.8524 1.7628 2.1168 1.433 0.0649 2.4747 1.746 1.7456 3.4329 -1.3524 3.6624 -1.8233 -1.2727 -0.5903 -0.5424 -3.6624 -3.6624 8 8 8 8 8 8 8 8 5 5 5 6 8 8 6 6 8 8 9 9 10 10 12 13 14 15 17 19 17 18 18 19 17 23 21 23 7 2 3 16 19 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 469 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 5 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 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CA1970607F0BFCC1600A8010771740080802D1110A001502028541183580240C8401E44080F1502D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R,4S,5R)-2-adenin-9-yl-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N6O5/c1-5(20)17-12(9(22)8(21)6(2-19)23-12)18-4-16-7-10(13)14-3-15-11(7)18/h3-4,6,8-9,19,21-22H,2H2,1H3,(H,17,20)(H2,13,14,15)/t6-,8-,9-,12+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UJABMRZJZJALQR-PPSWKLDYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11821763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H16N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1(C(C(C(O1)CO)O)O)N2C=NC3=C(N=CN=C32)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C=NC3=C(N=CN=C32)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.11821763 23 4 4 0 0 0 0 0 1 -1