15725660 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 9 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 39 39 39 40 40 41 42 42 43 43 43 44 44 45 45 46 46 47 48 48 49 49 50 50 52 52 54 54 56 56 57 57 60 60 7 10 16 18 6 12 17 19 15 23 24 25 37 38 41 42 35 39 43 47 36 80 45 40 81 49 44 83 46 85 48 88 89 51 53 55 96 97 38 50 51 41 52 53 47 54 55 51 58 53 59 55 61 58 92 93 59 94 95 61 98 99 36 38 62 37 63 45 64 65 40 41 66 42 67 68 48 69 44 49 70 46 71 72 73 47 74 75 76 77 78 79 56 82 57 84 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 38 36 62 2 1 36 9 35 37 63 1 1 37 4 36 45 64 1 1 38 4 26 35 65 1 1 39 7 41 40 66 2 1 40 11 39 42 67 1 1 41 5 27 39 68 1 1 42 5 40 48 69 1 1 43 8 44 49 70 1 1 44 13 46 43 71 2 1 46 14 47 44 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 8.8306 14.0039 3.3328 10.6917 5.6656 13.2608 8.2428 16.3367 12.5885 9.4184 7.155 14.7471 17.8261 18.9139 4.0759 8.0216 14.673 9.6396 13.3348 13.2327 8.4813 15.764 2.5896 2.6637 4.0019 11.5007 6.7871 17.4582 12.3667 7.946 16.923 11.5007 7.4108 18.0819 12.3097 12.0007 11.0007 11.5007 7.2483 6.7483 6.5792 5.7702 16.4413 17.4194 10.4129 17.9194 17.2503 5.027 15.6981 10.6347 12.3667 6.0439 7.7381 18.4092 16.715 10.6347 6.2518 11.5007 7.2029 18.6172 17.874 12.7481 12.6131 10.3883 12.0531 7.4705 6.3581 7.178 5.1913 15.8624 18.0386 10.242 10.9702 18.2571 16.7684 5.5156 4.7359 16.1867 15.407 12.3363 6.7906 10.0977 18.4427 5.4543 19.2784 18.87 10.0977 8.0864 15.2795 5.7911 19.2068 10.9638 12.0376 6.9501 8.0005 2 2.8553 18.6716 17.6212 -0.7936 1.3108 0.1892 1.6709 -1.8345 1.98 -1.6026 -0.7129 -0.0891 0.0154 0.2815 0.6417 1.403 -0.4811 -0.4799 -0.2058 2.054 -1.3814 0.5677 3.2587 -2.8593 -2.458 0.8584 -0.5539 0.9324 3.2587 -3.2194 -2.0978 4.7587 -4.5066 -3.7451 6.2587 -6.1538 -5.0323 1.6709 0.7199 0.7199 2.2587 -1.4981 -0.6321 -2.2413 -0.84 0.2816 0.4895 -0.0891 -0.3765 -1.1197 -0.1709 0.9507 3.7587 3.7587 -3.8885 -3.5284 -2.4068 -2.767 4.7587 -4.8667 5.2587 -5.1757 -3.385 -4.0541 1.2325 0.8169 0.8169 2.5402 -2.0769 -0.1503 -2.4017 -1.0622 0.0594 0.5219 -0.6851 -0.3609 0.1434 -1.5099 0.2108 0.3766 1.3324 1.4981 -0.6555 0.783 3.4487 1.4678 -3.697 0.0205 -1.992 5.0687 0.4108 1.9251 -5.2816 -3.5766 6.5687 6.5687 -6.5687 -6.3454 0.6668 -1.1436 -5.2239 -5.4471 8 8 8 8 8 8 8 8 8 8 8 8 6 6 5 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 43 44 46 47 50 52 54 56 57 60 50 51 52 53 54 55 51 58 53 59 55 61 6 9 45 26 7 11 27 48 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,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-3-hydroxy-2-oxolanyl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxo-1-pyrimidinyl)-4-hydroxy-5-(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>R</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(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-3-hydroxyoxolan-2-yl]methyl [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-4-[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-2-(4-amino-2-keto-pyrimidin-1-yl)-4-hydroxy-5-(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)22-19(40)16(37)10(54-22)8-52-60(47,48)58-21-18(39)12(56-24(21)36-6-3-15(30)33-27(36)43)9-53-61(49,50)57-20-17(38)11(7-51-59(44,45)46)55-23(20)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 PUUREYJQAGDFSL-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(C(OC3N4C=CC(=NC4=O)N)COP(=O)(O)OC5C(C(OC5N6C=CC(=NC6=O)N)COP(=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)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=CC(=NC6=O)N)COP(=O)(O)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