69467751 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 15 8 8 8 8 8 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 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 3 4 4 5 6 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 22 23 24 25 27 28 28 28 29 29 30 30 30 31 31 31 32 32 5 6 7 8 20 21 18 39 19 40 22 45 46 28 55 32 62 20 23 24 24 25 23 27 26 27 26 43 44 29 53 54 31 60 61 19 20 33 21 34 35 22 36 37 38 25 41 26 42 29 30 47 48 49 50 51 52 32 56 57 58 59 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 3 20 19 33 2 1 19 4 18 21 34 1 1 20 2 11 18 35 1 1 21 2 19 22 36 1 1 28 9 29 30 47 3 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 12.6826 10.1479 7.61 8.8918 11.8725 13.4926 13.2689 12.0962 8.5655 0.5369 8.8857 8.8857 7.0734 6.2074 7.0734 11.1635 3.135 8.61 9.1991 9.1963 10.1497 10.9597 7.9394 9.4693 7.9394 7.0734 6.2074 9.4315 10.2975 9.4315 2.269 1.403 8.3294 9.6383 9.634 10.7016 11.3073 10.5144 7.3009 9.3074 10.0893 5.6705 6.5365 7.6104 14.0586 13.0158 8.8946 10.6961 9.899 8.8115 9.4315 10.0515 11.7005 11.1635 8.0285 2.6675 1.8705 1.0044 1.8015 3.672 3.135 0 6.1371 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 11.2134 6.1667 3.1147 1.5053 3.31 1.81 0.31 10.7134 5.6667 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 10.7134 11.2134 9.7134 6.1667 5.6667 5.4282 6.1209 3.6261 5.0902 6.4724 6.3905 5.4145 7.0949 2.31 3.12 0 0 6.4703 4.7611 10.4034 11.6884 11.6884 9.7134 9.0934 9.7134 11.0234 10.0934 10.9034 6.6417 6.6417 5.1918 5.1918 5.9767 5.0467 5.8567 8 8 8 8 8 8 8 8 6 6 5 5 8 8 3 11 11 12 12 13 13 14 14 18 19 20 21 23 25 28 23 24 24 25 23 27 26 27 3 4 11 22 25 26 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 513 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC020000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BF4C1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;1-aminopropan-2-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;1-amino-2-propanol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;1-aminopropan-2-ol;[(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]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoethanol;1-aminopropan-2-ol;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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]methyl dihydrogen phosphate;2-azanylethanol;1-azanylpropan-2-ol 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]methyl dihydrogen phosphate;2-aminoethanol;1-aminopropan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.C3H9NO.C2H7NO/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-3(5)2-4;3-1-2-4/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);3,5H,2,4H2,1H3;4H,1-3H2/t4-,6-,7-,10-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXFUKDJXTDHDLE-IDIVVRGQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.18426256 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H30N7O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.41 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN)O.C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.C(CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CN)O.C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N.C(CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 279 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.18426256 32 5 4 1 0 0 0 0 3 -1