20819 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 15 11 11 8 8 8 8 8 8 8 8 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 2 1 3 1 9 -1 10 -1 1 1 1 1 4 4 5 5 6 6 7 8 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 22 23 25 7 9 10 11 17 19 16 32 18 33 20 24 17 21 22 22 23 21 25 35 24 25 17 18 26 27 19 28 20 29 30 31 23 34 24 36 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 16 5 17 18 26 1 1 17 4 12 16 27 1 1 18 6 16 19 28 1 1 19 4 18 20 29 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 5.0474 5.4104 6.741 4.4026 6.7485 6.7523 5.3548 2.866 4.74 5.999 4.0958 4.6783 4.6783 2.866 2 5.9405 4.9889 5.9422 4.9917 4.6844 3.732 5.2619 3.732 2.866 2 6.4934 5.4266 6.4942 4.3795 4.3035 4.1364 7.3154 7.3182 5.8819 2.866 1.4631 3.1624 4.856 2.7994 -0.2907 -1.3826 0.793 2.2109 -4.856 4.114 3.4698 2.8551 -2.0513 -3.6607 -1.856 -3.356 -0.7934 -1.1008 0.2066 0.5173 1.4689 -2.356 -2.856 -3.356 -3.856 -2.356 -0.5129 -1.5399 -0.0758 0.6153 1.9581 1.1787 -1.1314 0.5398 -2.856 -1.236 -2.046 8 8 8 8 8 8 8 8 5 6 5 6 8 8 12 12 13 13 14 14 15 15 16 17 18 19 21 23 21 22 22 23 21 25 24 25 5 12 6 20 23 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073BC32000000000000000000000000000162400000200000000000000040018000001E0010082000081CE1960605B017CC1710A8410771748080802D1710A0015081A8544083580A40C8201E40800F0002D30060F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(6-oxo-3<I>H</I>-purin-9-yl)oxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/q;2*+1/p-2/t4-,6-,7-,10-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AANLCWYVVNBGEE-IDIVVRGQSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.01098888 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11N4Na2O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 181 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.01098888 25 4 4 0 0 0 0 0 3 -1