5459394 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 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 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 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 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 17 18 20 21 22 23 24 25 27 27 27 28 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 40 40 41 41 41 42 42 43 43 44 44 46 46 47 47 49 49 50 50 52 52 5 9 15 16 8 10 18 19 17 24 25 26 32 34 31 35 38 33 69 39 40 41 42 44 36 75 37 76 43 80 81 47 84 45 48 51 53 85 86 34 45 46 38 48 49 45 51 78 48 53 82 32 33 54 39 55 34 56 57 36 40 58 37 59 38 60 61 62 63 64 65 42 43 66 47 67 44 68 70 71 50 72 73 74 52 77 51 79 53 83 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 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 2 1 1 1 2 1 1 1 1 1 31 5 33 32 54 2 1 32 4 31 39 55 1 1 33 7 34 31 56 2 1 34 4 27 33 57 1 1 35 6 36 40 58 1 1 36 12 37 35 59 2 1 37 13 38 36 60 2 1 38 6 28 37 61 1 1 41 10 43 42 66 2 1 42 11 41 47 67 1 1 43 14 44 41 68 2 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 3.5617 6.9129 10.1707 5.0518 3.155 3.2874 2.4827 6.3251 3.9684 7.5006 9.9733 5.5087 5.7361 8.9564 2.6482 4.4753 9.1762 7.7219 6.1038 5.9748 2.0544 4.2428 3.1249 11.1653 10.2753 10.0662 4.2428 3.7486 5.1088 2.5896 3.7428 4.7428 3.4338 4.2428 3.7874 4.7656 4.8701 3.9565 5.3306 3.3807 8.4952 8.9952 9.1643 10.0778 5.1088 3.3767 8.5884 2.7976 4.4918 3.3767 4.2428 4.2839 3.3328 3.1304 5.3551 3.3368 3.6903 3.1682 5.3444 4.8376 3.3577 4.7733 5.5014 2.95 2.8667 8.1575 9.3853 8.5654 2.0219 10.2694 10.6843 2.8398 8.1577 8.0744 6.0984 6.273 5.0814 5.6457 2.8398 9.4171 2.1466 2 4.7446 7.6571 11.5297 9.7737 0.4482 0.6573 2.4369 3.1218 1.3618 -3.0539 3.4309 1.4663 -0.4653 -0.1517 0.6109 -1.7267 -3.8903 -1.7685 0.0415 0.855 2.5414 1.2451 0.0695 4.7096 -4.4151 7.7096 -7.7096 2.3323 3.4314 1.4423 4.7096 -4.7752 6.2096 -6.0624 2.1708 2.1708 3.1218 3.7096 -2.1879 -2.3958 -3.3903 -3.797 1.3618 -1.2743 -0.0472 0.8188 -0.7903 -0.3836 5.2096 5.2096 1.7324 -5.0842 -5.4443 6.2096 6.7096 -6.4225 -6.7315 2.2678 2.2678 3.7342 3.9911 -2.1554 -2.618 -4.0095 -3.9575 1.09 0.7658 -0.8283 -1.621 0.4728 1.3007 -0.9508 3.016 -0.9733 -0.2547 4.8996 2.1784 1.3857 -1.9182 -3.5803 -5.2527 6.5196 6.5196 -2.1834 0.4059 -6.254 -6.8373 1.8617 2.8339 3.7958 8 8 8 8 8 8 8 8 5 6 5 6 6 5 5 6 6 5 6 8 8 8 8 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 38 41 42 43 46 49 50 52 45 46 48 49 45 51 48 53 5 39 7 27 40 12 13 28 10 47 14 50 52 51 53 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE03000000000000000000000000000122448000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]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-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-[[hydroxy-[[(2R,3S,4S)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]oxy]phosphoryl]oxymethyl]-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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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-[[hydroxy-[(2<I>R</I>,3<I>S</I>,4<I>S</I>)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]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-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl [(2R,3S,4S)-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-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[(2R,3S,4S)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H33N4O23P3/c28-9-5-43-11(7-44-51(36,37)38)18(9)49-52(39,40)46-8-12-19(17(33)21(48-12)27-4-2-14(30)25-23(27)35)50-53(41,42)45-6-10-15(31)16(32)20(47-10)26-3-1-13(29)24-22(26)34/h1-4,9-12,15-21,28,31-33H,5-8H2,(H,39,40)(H,41,42)(H,24,29,34)(H,25,30,35)(H2,36,37,38)/t9-,10+,11+,12+,15+,16+,17+,18-,19+,20+,21+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLTIZWSJOGZHRP-YYJDBJKWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.07484431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H33N4O23P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C(O1)COP(=O)(O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.07484431 53 11 11 0 0 0 0 0 1 -1