71463859 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 56 56 56 15 15 8 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 3 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 27 28 30 9 10 11 12 10 13 14 15 23 24 21 37 22 38 25 43 44 45 23 26 27 27 28 26 30 29 30 29 41 42 22 23 31 24 32 33 25 34 35 36 28 39 29 40 1 1 1 2 1 1 1 2 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 21 7 23 22 31 2 1 22 8 21 24 32 1 1 23 6 16 21 33 1 1 24 6 22 25 34 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 7.3232 7.3232 0 9.51 11.2329 6.9754 4.4374 5.7193 8.7 10.3201 10.0964 8.9237 12.1458 11.6412 10.8246 5.7132 5.7132 3.9009 3.0349 3.9009 5.4374 6.0266 6.0238 6.9772 7.7872 4.7669 6.2968 4.7669 3.9009 3.0349 5.1569 5.4144 5.4113 7.5291 8.1348 7.3419 4.1284 6.1349 6.9168 2.498 3.364 4.4378 9.8433 12.648 11.2777 2.498 0 6.1133 11.133 11.3111 9.3685 9.8729 11.6308 10.5466 11.7194 10.323 11.943 10.9027 12.2239 10.3982 8.1106 6.5012 8.3059 6.8059 5.3059 9.8712 10.6792 9.0612 10.3685 10.9549 7.8059 7.3059 6.8059 6.3059 7.8059 10.4241 10.7772 8.9652 10.0861 11.4683 11.3864 10.4104 12.0908 7.3059 8.1159 4.9959 4.9959 9.757 11.2663 12.7261 8 8 8 8 8 8 8 8 6 6 5 5 8 8 16 16 17 17 18 18 19 19 21 22 23 24 26 28 26 27 27 28 26 30 29 30 7 8 16 25 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C073BC030000000000000400000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15N5O10P2.3Ba/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAHUZPRWXHRRAS-MSQVLRTGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.745157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H15Ba3N5O10P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 839.2 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)O)O)O)N.[Ba].[Ba].[Ba] 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)O)O)O)N.[Ba].[Ba].[Ba] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 840.745157 30 4 4 0 0 0 0 0 4 -1