445068 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 16 16 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 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 2 -1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 12 13 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 31 31 31 32 33 33 33 34 36 37 38 38 40 40 41 41 34 35 9 11 13 14 10 11 16 17 28 29 26 54 27 55 32 33 30 40 39 63 42 68 29 38 39 31 37 56 32 36 57 36 44 61 39 43 42 44 43 64 65 44 66 67 27 28 45 29 46 30 47 48 49 50 32 34 51 52 35 40 53 35 37 42 41 58 59 60 43 62 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 2 1 1 1 1 1 26 6 27 28 45 1 1 27 7 29 26 46 2 1 28 5 26 30 47 1 1 29 5 18 27 48 1 1 31 19 34 32 51 2 1 32 8 20 31 52 1 1 33 8 35 40 53 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 8.5767 6.795 5.0745 5.9348 5.0294 2.4592 3.1394 8.5651 5.0784 6.7988 5.0707 6.7123 4.0745 6.0745 12.0735 6.4381 5.4314 5.315 10.3251 10.3251 12.0851 6.9 12.9912 7.0877 13.8552 3.4114 3.7241 4.2181 4.7241 4.2143 9.4591 9.4591 7.6591 8.5651 7.6591 11.1911 11.1911 4.9117 6.3091 6.795 5.5026 12.0851 6.4968 12.9912 2.9747 3.1113 4.7695 5.336 3.6041 4 9.4656 9.4656 7.6627 2 2.5226 10.3251 10.3251 4.2954 6.1848 6.5807 12.0779 5.2527 3.7625 6.8377 7.704 14.3934 13.8529 7.0581 -6.95 -5.9395 -0.8846 -2.3879 2.2034 1.9043 3.9708 -3.8807 0.1154 -2.8912 -1.8846 2.9389 -0.8807 -0.8884 -6.95 -1.5238 -3.252 3.9624 -5.9154 -3.9154 -3.8807 4.6608 -5.4362 6.3826 -3.8912 2.2096 3.1595 1.6187 3.1556 0.6187 -5.4154 -4.4154 -4.3946 -5.95 -5.4362 -4.4154 -5.4154 4.8775 3.854 -3.8912 5.6842 -5.95 5.5759 -4.3946 2.6497 3.0649 1.3351 3.0563 0.7288 0.037 -6.2654 -3.5654 -3.7746 2.3209 3.9083 -6.5354 -3.2954 4.9447 -3.7812 -4.473 -3.2608 6.2516 -1.4165 6.95 6.3154 -4.1992 -3.2712 -1.5262 8 8 8 8 8 8 8 8 5 5 6 6 6 6 5 8 8 8 8 18 18 21 21 22 22 23 23 26 27 28 29 31 32 33 36 37 38 41 38 39 36 44 39 43 42 44 6 7 30 18 51 52 40 37 42 41 43 -2 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC03600000000000000000000000000120000000204081000000000000800000001E0410082000083CE1C006010003C00710A8402776748080000120020009088098005983540200A0201F50000F56029B2042F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>a</I><I>R</I>,8<I>R</I>,9<I>a</I><I>R</I>)-2-amino-8-[[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5<I>a</I>,8,9<I>a</I>,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-oxo-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5aR,8R,9aR)-2-azanyl-8-[[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-oxidanylidene-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5aR,8R,9aR)-2-amino-8-[[[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-keto-1,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-2/t5-,6-,8+,10-,11-,16-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WKSPNQYEWZEMMI-FEFZDOOUSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.03794919 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N8O13P2S2-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(C4C(O3)NC5=C(N4)C(=O)N=C(N5)N)[S-])[S-])O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)N=C(N5)N)[S-])[S-])O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 313 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.03794919 44 7 7 0 0 0 0 0 1 -1