69439714 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 15 11 8 8 8 8 8 8 8 8 8 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 2 2 1 1 1 1 3 3 4 4 5 5 6 7 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 26 6 7 8 9 19 20 17 33 18 34 21 39 40 41 42 43 44 19 22 23 23 24 22 26 25 26 25 37 38 18 19 27 20 28 29 21 30 31 32 24 35 25 36 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 2 1 17 4 18 19 27 3 1 18 5 17 20 28 3 1 19 3 12 17 29 1 1 20 3 18 21 30 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 10.0841 7.0163 7.5494 5.0115 6.2933 9.274 10.8941 10.6705 9.4977 0.5369 7.266 6.2872 6.2872 4.4749 3.6089 4.4749 6.0115 6.6006 6.5978 7.5512 8.3612 5.341 6.8708 5.341 4.4749 3.6089 5.7309 7.0398 7.0355 8.1031 8.7088 7.916 4.7024 6.7089 7.4908 3.072 3.938 5.0119 11.4601 10.4173 1.0739 0 7.803 6.7291 6.1371 9.093 4.3726 4.877 6.6349 5.5507 6.7235 5.327 6.9471 5.7953 11.5906 3.1147 1.5053 3.31 1.81 0.31 4.8753 5.6833 4.0652 5.3726 5.959 2.81 2.31 1.81 1.31 2.81 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 6.1053 6.1053 11.9006 11.9006 8 8 8 8 8 8 8 8 3 3 5 5 8 8 12 12 13 13 14 14 15 15 17 18 19 20 22 24 22 23 23 24 22 26 25 26 4 5 12 21 24 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 481 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC220000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H14N5O7P.Na.2H2O/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;;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;2*1H2/t4-,6?,7?,10-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PEIJIRBXTQROKU-SXZMZPIVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.07398345 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H18N5NaO9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N.O.O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3C(C([C@H](O3)COP(=O)(O)O)O)O)N.O.O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 188 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.07398345 26 4 2 2 0 0 0 0 4 -1