71300905 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 15 15 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 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 2 2 2 2 3 3 4 4 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14 15 16 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 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 49 49 50 50 52 52 53 53 56 56 7 8 15 17 5 10 16 18 32 34 37 38 31 39 43 35 41 33 76 44 36 77 40 79 42 80 45 83 85 86 47 48 51 55 34 46 47 38 48 49 43 50 51 48 55 87 47 54 51 57 54 90 91 57 92 93 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 56 82 54 84 55 88 57 89 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 2 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 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 9 34 31 60 2 1 34 3 23 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 24 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 25 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 10.5673 8.8917 11.7711 12.0573 9.2985 6.1056 10.1605 10.974 10.7542 8.485 9.4883 8.5782 7.1225 13.3306 9.6537 7.9782 11.4808 9.8052 11.8756 12.9804 4.269 11.2483 12.7417 11.2483 5.135 12.1144 13.6077 3.403 15.3397 2.5369 10.293 10.793 10.9621 11.8756 10.7483 10.4393 11.7483 11.2483 7.0837 7.5837 10.3862 6.9146 6.001 7.4904 12.3361 13.6077 12.7417 12.1144 10.3823 5.135 4.269 14.4737 10.3823 14.4737 11.2483 4.269 3.403 10.0708 11.1831 11.4439 11.8432 10.136 10.3423 12.3607 10.6959 6.6935 7.8059 9.9555 9.8722 6.4328 6.0335 7.5337 6.8889 11.7789 12.507 10.1645 9.0275 13.6077 8.8304 7.7122 9.8454 5.672 13.6951 15.0107 9.1521 7.9134 12.6513 9.8454 4.269 15.3397 15.8767 2.5369 2 1.5064 -3.0138 -1.3376 4.18 -2.1002 -5.1533 2.42 0.5929 -3.717 -3.9273 4.4891 -5.9159 -7.5327 2.5245 1.0997 -2.607 1.9132 -3.4205 -4.3321 5.7678 -5.1478 8.7678 -2.8321 5.7678 -6.6478 7.2678 -4.3321 -6.6478 -4.3321 -8.1478 -1.9957 -1.1297 -2.7388 -2.3321 3.229 4.18 3.229 4.7678 -4.9454 -5.8114 -0.2161 -6.5546 -6.1478 -4.0319 2.42 -2.3321 -3.8321 6.2678 6.2678 -7.6478 -6.1478 -2.8321 7.2678 -3.8321 7.7678 -8.1478 -7.6478 -2.5745 -0.6478 -3.129 -2.9513 3.326 4.7924 3.326 5.0493 -4.4636 -6.3902 0.2299 -0.5628 -6.9448 -6.767 -3.4134 -3.8819 2.1482 1.824 -3.9086 4.0742 -1.7121 -6.4824 -7.7243 5.9578 -7.9578 2.0229 -2.5221 1.4641 -1.9904 7.5778 7.5778 -8.7678 -4.9521 -4.0221 -8.7678 -7.8378 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 23 23 24 24 25 25 26 26 27 27 28 28 31 32 33 34 35 36 37 38 39 40 42 43 46 49 50 52 53 56 46 47 48 49 50 51 48 55 47 54 51 57 5 41 9 23 7 11 45 24 44 12 13 25 52 53 56 54 55 57 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BFE03000000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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-(2,4-dioxopyrimidin-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 2021.10.14 [(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-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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-[2,4-bis(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 2021.10.14 [(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-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H36N8O20P2/c28-13-1-4-33(25(42)30-13)22-17(39)16(38)11(52-22)8-49-56(45,46)55-21-12(53-24(19(21)41)34-5-2-14(29)31-26(34)43)9-50-57(47,48)54-20-10(7-36)51-23(18(20)40)35-6-3-15(37)32-27(35)44/h1-6,10-12,16-24,36,38-41H,7-9H2,(H,45,46)(H,47,48)(H2,28,30,42)(H2,29,31,43)(H,32,37,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XPFZOWKWZLVXSK-GDDMVZOWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -9.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 854.15210956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H36N8O20P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 854.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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(=O)NC6=O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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(=O)NC6=O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 854.15210956 57 12 12 0 0 0 0 0 1 -1