449291 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 97 98 99 15 15 15 8 8 8 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 10 11 11 12 13 13 14 14 15 16 17 20 21 22 23 24 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 38 39 40 40 41 41 42 43 43 44 44 44 45 45 46 46 47 48 48 49 49 50 50 52 52 54 54 56 56 57 57 60 60 7 9 16 18 6 12 17 19 15 23 24 25 36 39 41 42 35 38 44 47 43 37 80 40 81 49 45 83 46 84 48 88 89 51 53 55 96 97 39 50 51 42 52 53 47 54 55 51 58 53 59 55 61 58 92 93 59 94 95 61 98 99 36 37 62 43 63 39 64 40 41 65 66 42 67 48 68 69 70 71 45 49 72 46 73 47 74 75 76 77 78 79 56 82 57 85 60 86 58 87 59 90 61 91 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 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 2 1 2 1 2 1 1 1 1 1 1 1 35 6 37 36 62 2 1 36 4 35 43 63 1 1 37 10 39 35 64 2 1 38 7 40 41 65 1 1 39 4 26 37 66 1 1 40 11 42 38 67 2 1 41 5 38 48 68 1 1 42 5 27 40 69 1 1 44 8 45 49 72 1 1 45 13 46 44 73 2 1 46 14 47 45 74 2 1 47 8 28 46 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 97 98 99 9.166 12.5172 7.3094 11.0271 6.1056 12.9239 8.5782 11.3133 9.7538 13.5962 7.1225 12.1104 13.786 12.3303 6.9027 8.357 13.4307 9.975 11.6036 13.5682 4.269 9.4767 7.7161 6.3959 8.223 11.8361 5.135 10.3428 12.7021 3.403 8.6107 11.8361 2.5369 7.7447 12.3361 11.3361 12.6451 7.5837 11.8361 6.9146 7.0837 6.001 10.7483 12.2915 12.7915 12.1223 11.2088 7.4904 12.6982 10.9701 12.7021 5.135 4.269 10.3428 9.4767 10.9701 4.269 11.8361 3.403 9.4767 8.6107 12.0546 10.7237 13.0835 7.8059 12.3885 6.4328 6.6935 5.4811 10.5774 11.3056 11.9013 13.1291 12.7212 10.6888 8.0044 7.9211 13.2122 13.1289 14.0569 6.6617 10.4332 14.0382 12.9199 5.672 10.8797 10.4332 8.4218 13.9323 4.269 9.4767 11.2992 12.373 2 2.5369 7.3517 5.8943 7.7447 7.2078 -0.3474 -0.5564 2.4503 2.1172 -0.3937 0.3571 -1.1564 -3.4004 0.4616 2.4262 -2.7732 -1.47 -4.1631 -5.7799 1.5367 0.2404 -0.9632 -0.9352 -0.1497 3.705 -0.3883 -3.395 3.3638 2.857 2.0435 3.705 -1.8883 -4.895 5.205 -1.8883 -4.895 6.705 -3.3883 -6.395 1.1661 1.1661 2.1172 -1.0519 2.705 -1.795 -0.1858 -1.3883 0.3571 -3.1925 -4.0586 -4.8017 -4.395 0.7277 -2.279 4.205 4.205 -2.8883 -1.3883 -5.895 -4.395 5.205 -3.3883 5.705 -2.8883 -6.395 -5.895 0.6137 1.2631 1.6788 -1.6307 2.9864 -2.1852 0.296 -1.0506 -0.2389 0.0853 -2.7107 -3.5386 -4.9622 -4.0573 0.381 1.1737 -2.6257 -1.833 2.0113 -3.188 3.895 -4.7295 -5.9714 -3.1983 -6.205 5.515 0.857 -0.5987 -4.0083 -7.015 7.015 7.015 -3.0783 -4.0083 3.8654 2.4926 -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 26 26 27 27 28 28 29 29 30 30 31 31 35 36 37 38 39 40 41 42 44 45 46 47 50 52 54 56 57 60 50 51 52 53 54 55 51 58 53 59 55 61 6 43 10 7 26 11 48 27 49 13 14 28 56 57 60 58 59 61 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 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-(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,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-(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>,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-(phosphonooxymethyl)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-(phosphonooxymethyl)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)-4-oxidanyl-2-(phosphonooxymethyl)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-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H38N9O22P3/c28-13-1-4-34(25(41)31-13)22-17(38)16(37)10(54-22)7-52-60(47,48)58-21-12(56-24(19(21)40)36-6-3-15(30)33-27(36)43)9-53-61(49,50)57-20-11(8-51-59(44,45)46)55-23(18(20)39)35-5-2-14(29)32-26(35)42/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46)/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 IKLBPEYVGWFRLB-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 933.13442487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H38N9O22P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 933.6 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)COP(=O)(O)O)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)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 463 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 933.13442487 61 12 12 0 0 0 0 0 1 -1