21145475 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 9 10 11 12 13 14 15 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 28 28 29 29 30 31 32 34 7 8 9 16 10 11 12 17 13 14 15 18 27 28 26 43 29 45 49 50 51 52 53 54 55 56 57 27 30 31 25 41 42 31 32 30 34 33 34 33 47 48 26 28 35 27 36 37 29 38 39 40 32 44 33 46 1 1 1 2 1 1 1 2 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 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 25 20 26 28 35 3 1 26 5 27 25 36 2 1 27 4 19 26 37 1 1 28 4 25 29 38 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 51 52 53 54 55 56 57 3.3521 10.1058 10.1058 4.4775 1.9395 6.2021 4.2182 2.4861 2.8521 10.9718 9.2398 9.6058 10.9718 9.2398 9.6058 3.8521 10.6058 10.6058 3.2152 3.2213 3.2152 1.403 0.5369 1.403 3.5287 2.9395 3.5259 4.4792 5.2892 2.269 3.7988 2.269 1.403 0.5369 3.9678 2.659 3.9635 5.0311 5.6368 4.844 3.637 2.6151 1.6304 4.4188 6.7043 0 0.866 1.9399 4.7551 1.9492 3.1621 11.5088 8.7028 9.9158 11.5088 8.7028 9.9158 0.866 3.279 7.5465 8.6402 9.1446 9.8182 1.366 0.366 1.732 3.779 2.779 4.145 8.0465 7.0465 8.4126 0 2.413 6.6805 7.3823 10.9024 5.7728 7.5776 6.0775 4.5775 9.9508 9.1428 8.3328 9.6402 10.2266 7.0776 6.5776 6.0775 5.5775 7.0776 10.3885 9.6958 7.8936 9.3577 10.74 10.658 11.3625 11.0324 9.682 6.5776 10.1818 7.3876 4.2676 4.2676 1.056 0.676 2.269 3.469 3.089 4.6819 7.7365 7.3565 8.9495 8 8 8 8 8 8 8 8 3 6 5 5 8 8 19 19 21 21 22 22 23 23 25 26 27 28 30 32 30 31 31 32 30 34 33 34 20 5 19 29 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E0010082000083CE1970605F0BF4C1610A0410661648080802D1110A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol;phosphoric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-oxolanol;phosphoric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,5<I>S</I>)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-(6-aminopurin-9-yl)-4-azanyl-5-(hydroxymethyl)oxolan-3-ol;phosphoric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5S)-2-adenin-9-yl-4-amino-5-methylol-tetrahydrofuran-3-ol;phosphoric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N6O3.3H3O4P/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16;3*1-5(2,3)4/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14);3*(H3,1,2,3,4)/t4-,5?,7-,10-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MWLDAMUETUKMDR-GXYCKGFDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.04342504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H23N6O15P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)N)O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C([C@H](O3)CO)N)O)N.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.04342504 34 4 3 1 0 0 0 0 4 -1