70602318 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 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 23 23 23 13 15 12 30 14 31 16 33 22 13 17 18 18 19 17 21 20 21 20 34 35 21 22 36 13 14 24 25 15 26 16 27 28 29 19 32 20 23 37 38 39 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 12 2 13 14 24 3 1 13 1 6 12 25 1 1 14 3 12 15 26 3 1 15 1 14 16 27 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 7.0006 9.3466 9.3504 7.9528 2.866 7.2764 7.2764 5.4641 4.5981 5.4641 3.732 8.5386 7.587 8.5403 7.5898 7.2824 6.3301 7.86 6.3301 5.4641 4.5981 2.866 2 9.0915 6.9745 8.4444 6.9776 6.9016 6.7345 9.9134 9.9163 8.48 7.7623 4.9272 6.001 3.732 2.31 1.4631 1.69 0.8919 -0.2 1.9756 3.3934 -2.1734 -0.8687 -2.4782 -0.6734 -2.1734 -3.6734 -0.6734 0.3892 0.0818 1.3892 1.6999 2.6514 -1.1734 -1.6734 -2.1734 -2.6734 -1.1734 -1.1734 -0.6734 0.6697 -0.0141 2.0017 1.7979 3.1407 2.3613 0.0512 1.7224 -1.6734 3.9834 -3.9834 -3.9834 -0.0534 -0.1365 -0.3634 -1.2104 8 8 8 8 8 8 8 8 3 6 3 6 8 8 6 6 7 7 8 8 9 9 12 13 14 15 17 19 17 18 18 19 17 21 20 21 2 6 3 16 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 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 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A8010771740080802D1110A001502028541083580240C8401E44080F1102D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-purinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[6-amino-9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H16N6O5/c1-4(20)15-12-16-9(13)6-10(17-12)18(3-14-6)11-8(22)7(21)5(2-19)23-11/h3,5,7-8,11,19,21-22H,2H2,1H3,(H3,13,15,16,17,20)/t5-,7?,8?,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AXSINNZSIQZMFQ-VTFQDDHLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.5 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=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)O)O)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 2 2 0 0 0 0 1 -1