447288 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 69 70 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 1 -1 2 -1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 11 13 14 16 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 30 31 32 32 32 34 34 35 35 35 36 39 39 40 41 41 43 43 36 37 9 12 14 15 10 12 16 17 28 29 31 35 26 59 27 60 34 39 38 42 67 70 30 32 52 31 33 53 29 41 42 33 40 38 40 62 40 65 66 42 44 44 68 69 27 28 45 29 46 34 47 48 31 36 49 50 33 38 51 54 55 37 39 56 37 57 58 61 43 63 44 64 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 1 1 1 2 1 1 1 26 7 27 28 45 1 1 27 8 29 26 46 2 1 28 5 26 34 47 1 1 29 5 20 27 48 1 1 30 18 36 31 49 2 1 31 6 19 30 50 1 1 32 18 33 38 51 3 1 35 6 37 39 56 1 1 40 21 22 23 61 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 63 64 65 66 67 68 69 70 9.8081 8.0264 6.306 7.1662 4.6428 9.7966 7.2107 6.5464 6.3098 8.0303 13.305 6.3021 2.9657 5.306 7.3059 7.6695 6.6628 11.5565 11.5565 4.3708 13.3165 14.2226 15.0867 2.7913 2.6168 6.2608 5.9555 5.4496 4.9555 10.6905 10.6905 12.4226 12.4226 5.4457 8.8905 9.7966 8.8905 13.3165 8.0264 14.2226 4.7811 3.3759 4.1964 3.2015 6.7009 6.5675 4.8961 4.3428 10.6971 10.6971 12.4178 11.5565 11.5565 5.2314 4.8355 8.8941 7.8121 7.4163 7.673 7.1627 14.7601 14.7583 5.3979 4.4508 15.0843 15.6248 4.9939 2.8712 2 8.2895 6.96 5.9496 0.8946 2.3979 -2.1996 3.8908 -1.8807 -3.9524 -0.1054 2.9013 6.96 1.8946 -2.9481 0.8907 0.8985 1.5338 3.262 5.9254 3.9254 -3.9608 3.8908 5.4462 3.9013 -4.6713 -6.3946 -2.1934 -3.1456 -1.6087 -3.1495 5.4254 4.4254 5.4254 4.4254 -0.6087 4.4046 5.9601 5.4462 5.9601 3.9013 4.4046 -4.8727 -3.8601 -5.684 -5.5833 -2.6301 -3.0463 -1.3294 -3.0548 6.2754 3.5754 6.0454 6.5454 3.3054 -0.0269 -0.7187 3.7846 4.4831 3.7912 -2.2938 -3.8852 4.7136 5.7583 -4.9352 -6.2494 3.2813 4.2092 1.4265 -6.96 -6.3322 1.5362 8 8 8 8 5 5 6 6 5 5 3 6 3 8 8 20 20 24 24 26 27 28 29 30 31 32 35 40 41 43 41 42 42 44 7 8 34 20 49 50 38 39 23 43 44 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 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 00000371E07BFC036000000000000000000000000001200000002C4081000000000000800000001E0410082000083CE1C006010003C00710A84023767480800001200200090881B8001983540A00E8201F50000757029B2002F030020000000000000000000000000000000000000000000000 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-2,3,4a,5,5a,8,9a,10-octahydropyrano[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-2,3,4a,5,5a,8,9a,10-octahydropyrano[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-2,3,4<I>a</I>,5,5<I>a</I>,8,9<I>a</I>,10-octahydropyrano[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-2,3,4a,5,5a,8,9a,10-octahydropyrano[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-2,3,4a,5,5a,8,9a,10-octahydropyrano[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-2,3,4a,5,5a,8,9a,10-octahydropyrano[3,2-g]pteridine-6,7-dithiolate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H28N8O13P2S2/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/h1-2,5-6,8-11,16-18,23,28-29,43-44H,3-4,21H2,(H,24,25)(H,26,30)(H,32,33)(H,34,35)(H2,20,22,31)/p-2/t5-,6-,8+,9?,10-,11-,16-,17-,18?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PKWAKKJSUZGTSO-NWYFKPEESA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.05359926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H26N8O13P2S2-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 700.5 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=NC(NC(=O)C5N4)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=NC(NC(=O)C5N4)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 2021.05.07 700.05359926 44 9 7 2 0 0 0 0 1 -1