42609689 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 7 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 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 19 20 22 22 24 25 26 27 28 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 46 47 48 48 49 49 50 50 50 51 51 52 52 52 53 54 54 54 55 55 56 56 56 57 58 58 59 59 61 61 63 63 64 64 65 65 66 66 70 70 72 72 73 73 6 8 16 18 7 15 19 21 12 13 20 23 42 46 43 47 40 41 48 44 98 45 99 51 53 49 50 54 57 58 106 55 107 113 115 59 116 60 62 67 68 69 71 46 60 61 47 62 63 53 66 67 57 70 71 60 68 108 62 69 110 67 74 71 75 74 119 120 75 121 122 42 44 76 43 45 77 49 78 48 79 46 80 47 81 82 83 84 85 86 87 51 52 88 59 89 53 90 91 92 55 58 93 56 94 57 95 96 97 100 101 102 103 64 104 65 105 68 109 69 111 72 112 73 114 74 117 75 118 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 1 1 1 1 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 40 6 44 42 76 2 1 41 7 45 43 77 2 1 42 4 40 49 78 1 1 43 5 41 48 79 1 1 44 9 46 40 80 2 1 45 10 47 41 81 2 1 46 4 30 44 82 1 1 47 5 31 45 83 1 1 50 13 52 51 88 2 1 51 11 50 59 89 1 1 53 11 32 52 92 1 1 54 14 55 58 93 1 1 55 17 56 54 94 2 1 57 14 33 56 97 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 3.5617 6.4598 6.9129 5.0518 3.2874 3.155 5.5087 3.9684 2.4827 5.7361 9.9733 6.3251 7.5006 8.8788 7.4108 2.6482 9.3788 4.4753 6.7688 7.7219 6.1507 9.1762 6.1038 5.9748 2.0544 10.0778 4.2428 3.1249 11.8678 4.2428 3.7486 10.9439 10.4666 5.1088 2.5896 11.8099 12.0489 13.5419 12.2299 3.7428 4.7656 4.7428 3.7874 3.4338 4.8701 4.2428 3.9565 3.3807 5.3306 8.4952 8.9952 9.1643 10.0778 8.5698 9.3788 10.1878 9.8788 7.6187 8.5884 5.1088 3.3767 2.7976 4.4918 3.3767 4.2839 11.8099 10.9439 4.2428 3.3328 10.0598 11.4611 12.6759 10.6476 12.6759 11.6422 3.1304 5.3444 5.3551 3.1682 3.3368 4.8376 3.6903 4.4384 2.95 2.8667 4.7733 5.5014 8.1575 9.3853 8.6627 9.4743 10.5978 8.1314 8.8264 10.7542 10.4978 9.5973 2.0219 5.7361 6.9991 7.5324 8.1577 8.0744 2.8398 5.0814 2.1466 8.8419 5.6457 2.8398 2 4.7446 11.8099 7.3752 9.4432 7.6571 8.924 13.2129 10.3955 14.0789 13.5419 11.9778 12.8465 0.7861 -1.6978 0.9952 3.4597 -2.716 1.6996 -1.3888 -0.1274 3.7687 -3.5524 0.9488 1.8042 0.1861 -4.245 -2.0068 0.3794 -1.7062 1.1928 -0.7467 1.583 -2.6489 2.8793 0.4074 5.0475 -4.0772 -2.0457 8.0475 -7.3718 -4.036 5.0475 -4.4373 -0.5457 -5.0541 6.5475 -5.7245 -2.0457 -5.7585 -2.0457 -7.4811 2.5087 -2.0579 2.5087 -1.85 3.4597 -3.0524 4.0475 -3.4592 -0.9365 1.6996 0.2907 1.1567 -0.4525 -0.0457 -3.294 -2.7062 -3.294 -4.245 -2.985 2.0702 5.5475 5.5475 -4.7463 -5.1064 6.5475 -6.0846 -0.0457 -1.5457 7.0475 -6.3936 -5.9676 -4.9495 -0.5457 -6.7766 -1.5457 -6.6721 2.6056 -2.2801 2.6056 -1.8176 4.0721 -3.6716 4.329 -3.8494 -0.4905 -1.2832 1.4279 1.1037 0.8106 1.6385 -0.8169 -0.9894 0.2919 -3.7324 -2.4247 -3.5462 -2.757 -4.7975 3.3539 -4.1724 -3.0066 -3.5989 2.5162 1.7235 5.2375 -4.9149 0.7438 -1.3962 6.8575 6.8575 -5.9161 -6.4995 0.5743 -0.6178 -6.0324 2.1996 3.4457 -0.2357 -7.343 -1.7357 -2.6657 -8.0475 -7.4163 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 5 5 6 6 6 5 5 6 5 6 8 8 8 8 8 8 8 8 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 40 41 42 43 44 45 46 47 50 51 53 54 55 57 61 63 64 65 66 70 72 73 60 61 62 63 66 67 70 71 60 68 62 69 67 74 71 75 6 7 49 48 9 10 30 31 13 59 32 58 17 33 64 65 68 69 72 73 74 75 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03000000000000000000000000000122448900204081000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 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)-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl 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)-2-(hydroxymethyl)-3-oxolanyl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-oxolanyl]methyl 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)-2-(hydroxymethyl)oxolan-3-yl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-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]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 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)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl 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)-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H47N10O26P3/c37-21-1-5-43(33(53)39-21)25-9-15(48)18(67-25)12-63-74(59,60)71-30-20(69-32(28(30)52)46-8-4-24(50)42-36(46)56)14-65-75(61,62)72-29-19(68-31(27(29)51)45-7-3-23(49)41-35(45)55)13-64-73(57,58)70-16-10-26(66-17(16)11-47)44-6-2-22(38)40-34(44)54/h1-8,15-20,25-32,47-48,51-52H,9-14H2,(H,57,58)(H,59,60)(H,61,62)(H2,37,39,53)(H2,38,40,54)(H,41,49,55)(H,42,50,56)/t15-,16-,17+,18+,19+,20+,25+,26+,27+,28+,29+,30+,31+,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PSVBQVOVMDMDKW-KFJBOGONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -10.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.18758264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H47N10O26P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7CC(OC7CO)N8C=CC(=NC8=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]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=NC8=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 501 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.18758264 75 14 14 0 0 0 0 0 1 -1