71299576 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 15 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 28 28 28 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 38 3 4 5 7 18 19 16 17 69 20 70 18 26 29 21 36 68 29 35 28 36 26 38 36 72 73 37 38 37 74 75 17 18 39 19 40 41 20 42 43 44 22 23 45 24 46 47 25 48 49 27 50 51 27 52 53 35 54 55 30 31 56 57 32 58 59 33 60 61 34 62 63 34 64 65 66 67 37 71 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 16 3 17 18 39 1 1 17 4 19 16 40 2 1 18 2 8 16 41 1 1 19 2 20 17 42 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6.0082 2.9395 5.4232 5.4259 6.8182 2.2435 6.8162 3.2152 2.1101 3.2152 2.9761 1.403 3.8421 0.5369 1.403 4.4775 4.4792 3.5259 3.5287 3.2213 2.1101 1.244 2.9761 1.244 2.9761 2.269 2.1101 3.8421 3.7988 4.7081 3.8421 5.5742 4.7081 5.5742 2.269 2.9761 1.403 0.5369 4.4771 4.4818 2.9133 2.9165 3.8354 3.244 2.647 1.032 0.6334 3.5867 3.1881 0.6334 1.032 3.1881 3.5867 1.7115 2.5086 3.8421 4.4188 4.3096 5.1067 3.63 3.2315 5.7862 6.1847 5.1067 4.3096 6.1847 5.7862 1.5731 6.7544 2.0529 0 4.379 3.8421 0.866 1.9399 4.87 4.8753 4.0662 5.6757 5.4564 6.8445 4.2808 3.1147 12.9072 1.5053 14.4072 3.31 12.9072 1.81 0.31 4.3726 5.3726 4.0652 5.6833 6.6349 11.9072 11.4072 11.4072 10.4072 10.4072 2.81 9.9072 14.9072 2.31 14.4072 15.9072 14.9072 16.4072 15.9072 1.81 13.4072 1.31 2.81 3.5226 6.2226 3.9693 5.7813 6.7201 7.2545 12.2172 11.9898 11.2995 11.2995 11.9898 10.5148 9.8246 9.8246 10.5148 9.4322 9.4322 14.2872 2.31 13.9322 13.9322 16.4898 15.7995 14.3245 15.0148 16.8821 16.8821 15.7995 16.4898 13.2172 6.0731 7.4345 3.12 13.2172 12.2872 0 0 8 8 8 8 8 8 8 8 5 5 6 5 8 8 8 8 10 10 12 12 14 14 16 17 18 19 26 35 26 29 29 35 26 38 37 38 39 40 8 20 35 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 00000371F07BF8020000000000000000000000000001624480003C608000000012005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30021F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>a</I><I>S</I>,4<I>R</I>,6<I>S</I>,6<I>a</I><I>S</I>)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3aS,4R,6S,6aS)-4-adenin-9-yl-2-hydroxy-2-keto-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol;1,2-dicyclohexylguanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H25N3.C10H12N5O6P/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h11-12H,1-10H2,(H3,14,15,16);2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t;4-,6-,7-,10+/m.0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CTLBGMGKAXRJFE-CPGLXCLJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.25736793 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H37N8O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=NC2CCCCC2)N.C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=NC2CCCCC2)N.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]4[C@H]([C@@H](O3)CO)OP(=O)(O4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 205 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.25736793 38 4 4 0 0 0 0 0 2 -1