73205973 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 99 100 101 102 103 104 105 106 107 108 109 15 15 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 19 22 23 25 26 29 31 32 34 34 34 35 35 35 36 36 36 37 37 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 45 45 46 47 47 47 48 48 49 50 50 51 51 52 52 52 53 53 54 54 55 56 56 57 57 58 58 60 60 62 62 64 64 65 65 68 68 9 12 18 20 8 14 19 21 17 24 26 27 24 28 29 30 28 31 32 33 45 46 49 50 43 47 52 55 44 88 51 48 89 57 53 92 54 93 56 96 97 59 61 63 104 107 108 109 46 58 59 49 60 61 55 62 63 59 66 61 67 63 69 66 100 101 67 102 103 69 105 106 44 46 70 45 71 51 72 73 48 49 74 50 75 76 56 77 78 79 53 57 80 54 81 55 82 83 84 85 86 87 64 90 65 91 68 94 66 95 67 98 69 99 1 1 1 2 1 1 1 2 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 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 43 8 44 46 70 3 1 44 11 43 45 71 3 1 45 6 44 51 72 3 1 46 6 34 43 73 3 1 47 9 48 49 74 3 1 48 13 47 50 75 3 1 49 7 35 47 76 3 1 50 7 48 56 77 3 1 52 10 53 57 80 3 1 53 15 52 54 81 3 1 54 16 53 55 82 3 1 55 10 36 54 83 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 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 99 100 101 102 103 104 105 106 107 108 109 11.5423 14.2534 6.369 4.7867 3.2044 14.9578 8.2301 14.9966 10.7992 11.9969 13.0091 12.2855 10.1269 13.5103 13.9456 11.9581 6.9568 12.2114 14.9226 10.8732 13.5843 16.2713 10.7711 5.7812 10.3213 5.56 7.178 3.7922 4.6822 4.8912 2.6166 2.3954 4.0134 16.4523 9.0391 10.5024 17.8536 9.9051 8.9201 19.4359 9.0391 7.5188 14.7887 13.8751 13.9797 15.4578 9.8481 9.5391 9.0391 8.5391 13.2365 12.9751 13.0796 12.166 11.4969 7.9513 13.7182 17.0401 16.8591 8.1731 9.9051 10.0957 9.9146 18.0346 8.1731 18.4414 9.0391 9.1011 8.5134 15.3876 13.9076 14.1401 15.7955 9.9451 10.1515 9.5915 7.9267 13.7251 12.9454 12.8146 13.5996 11.5672 11.2747 7.7804 8.5086 14.0468 14.2931 13.0091 9.8747 16.7879 7.6361 13.9456 12.4189 10.4601 18.3991 12.8179 14.731 7.6361 8.849 19.8003 19.6881 8.5022 9.576 5.6248 7.2666 7.1544 5.1838 2 2.4602 1.9653 -2.1125 -0.1392 -0.8437 -1.5482 1.144 2.3254 -1.4434 2.6344 -4.221 -0.5585 1.2962 0.5653 -2.7816 -5.9234 -6.8083 0.6698 2.7084 -2.8556 1.2221 -1.3694 -1.5492 3.9132 -0.9482 -3.469 0.4486 -0.727 -0.7391 -1.8382 0.1509 -2.3572 -0.9604 -2.1359 0.1734 3.9132 -5.1916 -0.8447 5.4132 -4.4871 -0.1402 6.9132 -5.5051 -0.4652 -0.0585 0.936 0.2779 2.3254 1.3743 2.9132 1.3743 1.6052 -4.4289 -5.4234 -5.8302 -5.087 0.5653 -3.7598 0.9824 -0.7402 4.4132 4.4132 -6.1051 -4.3825 0.8779 5.4132 -0.0357 5.9132 -6.2096 -5.4006 -0.6257 -0.6776 1.5349 0.7979 2.9378 1.4713 3.1947 1.4713 1.9869 2.1526 -3.83 -5.0858 -5.9906 -5.6658 -0.0307 0.2935 -4.2856 -3.5275 -1.1785 -0.0011 1.5488 4.1032 -6.5434 -7.2232 -6.6067 1.3795 2.5795 -3.4453 5.7232 -6.776 0.3614 -0.7066 7.2232 7.2232 1.0652 -6.0715 -5.0036 -2.2026 -2.2924 -0.3438 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 34 34 35 35 36 36 37 37 38 38 39 39 43 44 45 46 47 48 49 50 52 53 54 55 58 60 62 64 65 68 58 59 60 61 62 63 59 66 61 67 63 69 8 11 51 34 9 13 35 56 57 15 16 36 64 65 68 66 67 69 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 28 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BFE03800000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-4-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H40N9O28P5/c28-13-1-4-34(25(41)31-13)22-19(40)16(37)10(58-22)7-55-66(47,48)61-20-17(38)11(59-23(20)35-5-2-14(29)32-26(35)42)8-56-67(49,50)62-21-18(39)12(60-24(21)36-6-3-15(30)33-27(36)43)9-57-68(51,52)64-69(53,54)63-65(44,45)46/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H2,28,31,41)(H2,29,32,42)(H2,30,33,43)(H2,44,45,46) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCXPOSVPHCUQSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -13 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1093.0670866 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40N9O28P5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1093.5 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)OC3C(C(OC3N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O SMILES Isomeric 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(C(OC3N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 556 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1093.0670866 69 12 0 12 0 0 0 0 1 -1