71306351 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 9 10 11 11 12 13 14 17 18 19 20 21 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 37 37 38 38 38 39 40 40 41 41 41 42 42 43 43 43 44 45 45 46 46 47 47 49 49 51 51 53 53 54 54 57 57 7 9 13 15 6 10 14 16 12 20 21 22 33 36 37 39 32 35 41 44 40 46 42 81 45 84 86 48 50 52 93 94 36 47 48 39 49 50 44 51 52 48 55 50 56 52 58 55 89 90 56 91 92 58 95 96 33 34 59 40 60 36 61 62 37 38 63 64 45 65 39 66 67 68 69 70 42 46 71 43 72 44 73 74 75 76 77 78 79 53 80 54 82 57 83 55 85 56 87 58 88 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 32 6 34 33 59 2 1 33 4 32 40 60 1 1 35 7 38 37 63 2 1 36 4 23 34 64 1 1 37 5 35 45 65 1 1 39 5 24 38 68 1 1 41 8 42 46 71 1 1 42 11 43 41 72 2 1 44 8 25 43 75 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 14.3696 9.6172 16.2262 12.5085 17.4301 10.6117 14.9574 6.5404 13.7818 8.6227 6.5792 16.633 15.1786 9.5127 13.5606 9.7217 13.4316 17.5346 5.9781 17.1398 15.8195 15.3127 11.6995 18.4006 4.8191 12.5655 19.2666 4.2839 11.6995 20.9987 2.5896 11.1995 12.1995 10.8905 15.9519 11.6995 16.4519 16.621 17.5346 12.7873 7.0404 6.3712 5.4577 5.5622 16.0452 8.0349 10.8335 12.5655 19.2666 18.4006 3.868 5.027 10.8335 20.1327 11.6995 20.1327 3.1249 3.3328 11.481 12.8119 10.5805 10.3241 15.7297 12.2519 16.8421 16.1195 16.931 17.5021 12.2301 12.9582 7.3781 5.8894 4.8512 5.2661 5.7227 15.6145 15.5312 7.864 8.5922 10.2966 6.1184 19.2666 3.7391 15.1138 10.2966 10.0143 20.6696 2.5352 11.1626 12.2365 21.5356 20.9987 17.2046 16.1839 2 2.7186 -1.8507 -1.0417 0.9469 0.6138 -1.8971 -1.1462 -2.6597 -0.7756 -1.0417 -0.9372 -3.363 0.0334 -1.2629 -2.0362 -2.4385 -0.0472 2.2016 -4.8916 0.9727 1.3537 1.8605 0.5402 2.2016 -3.3916 -0.3144 3.7016 -4.8916 1.3328 5.2016 -4.8916 1.693 -0.3372 -0.3372 0.6138 -2.5552 1.2016 -1.6892 -3.2984 -2.8916 -1.1462 -1.6417 -2.3848 -1.9781 -0.9836 -0.7756 -1.7462 2.7016 2.7016 -2.8916 -4.3916 -0.6234 0.6637 3.7016 -3.3916 4.2016 -4.3916 0.0457 1.0238 -0.8896 -0.2402 1.1508 0.3617 -3.134 1.4831 -1.2074 -3.6628 -3.8353 -3.5108 -1.418 -1.7422 -1.1217 -2.775 -1.8492 -2.5677 -0.3847 -0.3297 -1.1223 -2.3422 -2.018 2.3916 -3.7778 -2.2716 -1.2299 -0.6463 4.0116 -2.4007 -3.0816 -0.1459 5.5116 5.5116 -4.5816 -5.5116 1.9703 2.3621 1.5014 2.2994 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 6 5 5 6 5 6 8 8 8 8 8 8 23 23 24 24 25 25 26 26 27 27 28 28 32 33 35 36 37 39 41 42 44 47 49 51 53 54 57 47 48 49 50 51 52 48 55 50 56 52 58 6 40 7 23 45 24 46 11 25 53 54 57 55 56 58 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1980 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methyl [(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methyl [(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H38N9O19P3/c28-19-1-4-34(25(38)31-19)22-7-13(37)16(51-22)10-49-57(44,45)55-15-9-24(36-6-3-21(30)33-27(36)40)53-18(15)12-50-58(46,47)54-14-8-23(35-5-2-20(29)32-26(35)39)52-17(14)11-48-56(41,42)43/h1-6,13-18,22-24,37H,7-12H2,(H,44,45)(H,46,47)(H2,28,31,38)(H2,29,32,39)(H2,30,33,40)(H2,41,42,43)/t13-,14-,15-,16+,17+,18+,22+,23+,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUORBRQUCJQZSF-GKNCZCFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 885.14968101 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H38N9O19P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 885.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 885.14968101 58 9 9 0 0 0 0 0 1 -1