439643 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 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 2 2 2 2 3 3 4 4 5 6 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 19 20 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 37 37 38 39 39 39 40 40 41 41 42 42 43 44 44 45 45 46 46 48 48 50 50 52 52 53 53 55 55 5 10 15 17 7 9 16 18 32 34 37 38 31 39 43 35 33 76 41 44 36 77 40 79 42 80 45 83 85 86 47 49 51 34 46 47 38 48 49 43 50 51 47 54 49 56 51 57 54 89 90 56 91 92 57 93 94 32 33 58 41 59 34 60 61 36 37 62 38 63 45 64 65 40 44 66 42 67 68 69 43 70 71 72 73 74 75 52 78 53 81 55 82 54 84 56 87 57 88 1 1 1 2 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 2 2 2 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 2 1 2 1 2 1 1 1 1 1 1 1 31 5 33 32 58 2 1 32 3 31 41 59 1 1 33 8 34 31 60 2 1 34 3 22 33 61 1 1 35 7 36 37 62 1 1 36 11 38 35 63 2 1 37 4 35 45 64 1 1 38 4 23 36 65 1 1 39 6 40 44 66 1 1 40 12 42 39 67 2 1 42 13 43 40 70 2 1 43 6 24 42 71 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 12.5172 9.166 11.0271 6.1056 12.9239 11.3133 8.5782 13.5962 9.7538 12.1104 7.1225 13.786 12.3303 6.9027 13.4307 8.357 11.6036 9.975 13.5682 4.269 9.4767 11.8361 5.135 10.3428 12.7021 3.403 8.6107 11.8361 2.5369 7.7447 12.3361 11.3361 12.6451 11.8361 7.5837 6.9146 7.0837 6.001 12.2915 12.7915 10.7483 12.1223 11.2088 12.6982 7.4904 10.9701 12.7021 5.135 4.269 10.3428 9.4767 10.9701 4.269 11.8361 9.4767 3.403 8.6107 12.0546 10.7237 13.0835 12.3885 7.8059 6.4328 6.6935 5.4811 11.9013 13.1291 10.5774 11.3056 12.7212 10.6888 13.2122 13.1289 8.0044 7.9211 14.0569 6.6617 10.4332 14.0382 12.9199 5.672 10.8797 7.1548 10.4332 13.9323 8.4218 4.269 9.4767 11.2992 12.373 2 2.5369 7.7447 7.2078 -0.5564 -0.3474 2.1172 -0.3937 0.3571 -3.4004 -1.1564 2.4262 0.4616 -1.47 -2.7732 -4.1631 -5.7799 1.5367 -0.9632 0.2404 -0.1497 -0.9352 3.705 -0.3883 -3.395 3.705 -1.8883 -4.895 5.205 -1.8883 -4.895 6.705 -3.3883 -6.395 1.1661 1.1661 2.1172 2.705 -1.0519 -1.795 -0.1858 -1.3883 -3.1925 -4.0586 0.3571 -4.8017 -4.395 -2.279 0.7277 4.205 4.205 -2.8883 -1.3883 -5.895 -4.395 5.205 -3.3883 5.705 -6.395 -2.8883 -5.895 0.6137 1.2631 1.6788 2.9864 -1.6307 -2.1852 0.296 -1.0506 -2.7107 -3.5386 -0.2389 0.0853 -4.9622 -4.0573 -2.6257 -1.833 0.381 1.1737 2.0113 -3.188 3.895 -4.7295 -5.9714 -3.1983 -6.205 2.1031 5.515 -0.5987 0.857 -4.0083 -7.015 7.015 7.015 -3.0783 -4.0083 -7.015 -6.085 8 8 8 8 8 8 8 8 8 8 8 8 6 5 6 5 5 5 6 6 6 5 5 6 8 8 8 8 8 8 22 22 23 23 24 24 25 25 26 26 27 27 31 32 33 34 35 36 37 38 39 40 42 43 46 48 50 52 53 55 46 47 48 49 50 51 47 54 49 56 51 57 5 41 8 22 7 11 45 23 44 12 13 24 52 53 55 54 56 57 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1900 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-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>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(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-4-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37N9O19P2/c28-13-1-4-34(25(42)31-13)22-17(39)16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)36-6-3-15(30)33-27(36)44)9-50-57(47,48)54-20-10(7-37)51-23(18(20)40)35-5-2-14(29)32-26(35)43/h1-6,10-12,16-24,37-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,31,42)(H2,29,32,43)(H2,30,33,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZGHBUVBOFUUCZ-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.16809398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37N9O19P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.6 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)OC3C(OC(C3O)N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=NC6=O)N)CO)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)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 853.16809398 57 12 12 0 0 0 0 0 1 -1