25162923 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 15 15 15 8 8 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 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 12 12 13 13 14 14 15 17 18 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 30 30 31 31 32 33 34 36 37 37 37 38 38 39 39 40 40 7 8 9 10 8 11 15 16 11 17 18 19 29 30 27 47 28 48 31 53 38 62 39 63 40 64 65 66 67 68 69 29 32 33 33 34 32 36 35 36 35 51 52 37 60 61 28 29 41 30 42 43 31 44 45 46 34 49 35 50 38 39 40 54 55 56 57 58 59 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 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 1 1 1 1 1 1 27 5 29 28 41 2 1 28 6 27 30 42 1 1 29 4 21 27 43 1 1 30 4 28 31 44 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 58 59 60 61 62 63 64 65 66 67 68 69 10.0848 11.8077 13.5305 7.5502 5.0122 6.294 9.2747 10.8948 10.6712 9.4984 12.7205 8.5566 10.2886 8.5566 12.216 11.3993 14.3406 14.1169 12.9441 0.5369 6.2879 6.2879 4.4756 3.6096 4.4756 7.6906 6.0122 6.6014 6.5986 7.5519 8.3619 5.3417 6.8715 5.3417 4.4756 3.6096 8.5566 8.0566 9.4226 9.0566 5.7316 7.0405 7.0362 8.1038 8.7095 7.9167 4.7031 6.7096 7.4915 3.0727 3.9387 5.0126 10.418 7.5816 7.5816 9.8212 9.0241 9.5315 9.5315 7.1536 7.6906 8.2466 10.8256 8.8666 11.8524 14.9065 13.8638 1.0739 0 6.1371 6.3151 6.4932 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 5.9068 13.7301 11.998 10.266 7.228 5.4023 7.0796 5.6832 7.3032 6.8836 3.1147 1.5053 3.31 1.81 0.31 11.498 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 11.998 12.864 12.498 11.132 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 4.7611 13.2626 12.4655 12.973 12.973 10.7334 11.5305 11.808 10.878 14.267 12.308 9.729 7.7302 6.8264 5.1172 7.1936 7.1936 8 8 8 8 8 8 8 8 6 6 5 5 8 8 21 21 22 22 23 23 24 24 27 28 29 30 32 34 32 33 33 34 32 36 35 36 5 6 21 31 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 854 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BE030000000000000000000000000001624000002C000000000000005801F800001E00100820000C9CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-2-(hydroxymethyl)propane-1,3-diol;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;2-azanyl-2-(hydroxymethyl)propane-1,3-diol;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;2-amino-2-methylol-propane-1,3-diol;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16N5O13P3.C4H11NO3.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;5-4(1-6,2-7)3-8;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);6-8H,1-3,5H2;1H2/t4-,6-,7-,10-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QGKXWPVAWCQTEQ-IDIVVRGQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.08020447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H29N6O17P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)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@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.C(C(CO)(CO)N)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 367 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 646.08020447 40 4 4 0 0 0 0 0 3 -1