24867472 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 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 17 18 19 21 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 28 13 15 12 34 14 35 16 13 17 18 18 19 16 21 37 17 22 20 23 41 20 22 29 49 50 13 14 30 31 15 32 16 33 19 36 20 38 39 40 42 24 43 44 25 26 27 45 28 46 29 47 29 48 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 2 13 14 30 1 1 13 1 5 12 31 1 1 14 3 15 12 32 2 1 15 1 14 16 33 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 40 41 42 43 44 45 46 47 48 49 50 6.8066 4.2686 5.5504 7.5155 5.5443 5.5443 8.5312 3.732 3.732 2.866 2.866 5.2686 5.855 5.8578 6.8083 7.6183 4.5981 6.1279 4.5981 3.732 9.3412 2.866 2.866 2.866 3.732 2 3.732 2 2.866 4.9861 6.2926 6.2969 7.3602 3.9595 5.966 6.7479 8.5949 9.7047 9.8434 8.9776 4.269 2.3291 2.654 2.2554 4.269 1.4631 4.269 1.4631 2.3291 3.403 3.0752 3.5796 5.3374 5.6562 1.8173 0.2078 4.2532 2.0126 -0.9875 0.5125 -5.4874 3.5778 2.7678 4.3858 4.0752 4.6616 1.5126 1.0126 0.5125 0.0125 4.8396 1.5126 -1.4874 -2.4874 -2.9874 -2.9874 -3.9874 -3.9874 -4.4874 3.0259 2.3286 4.8235 3.7927 4.117 5.7975 1.0126 3.6365 4.3374 5.2032 5.3418 -1.2974 1.8226 -0.9048 -1.5951 -2.6774 -2.6774 -4.2975 -4.2975 -5.7975 -5.7975 8 8 8 8 8 8 8 8 6 5 5 5 8 8 8 8 8 8 8 8 5 5 6 6 8 8 10 10 12 13 14 15 17 19 24 24 25 26 27 28 17 18 18 19 17 22 20 22 2 5 3 16 19 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001624000003C400000000000005801FC00001E00100800000C1CE19F0637F0BFCC1600A8032773740282802D3112A009D8A16874988B7836C0D9D59F64086FB202DBC827BA95020E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]-9-purinyl]-3,4-dihydroxy-N-methyl-2-oxolanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-<I>N</I>-methyloxolane-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-N-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3R,4R,5R)-5-[6-[(4-aminobenzyl)amino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13-,14+,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LDYMCRRFCMRFKB-ZUMXRPEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.16550218 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N7O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC=C(C=C4)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.16550218 29 4 4 0 0 0 0 0 1 -1