10920041 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 16 16 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 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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 13 13 14 14 15 15 16 16 17 19 20 21 22 23 24 25 25 25 26 26 26 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 39 40 40 41 41 42 42 43 44 44 45 45 47 47 49 49 51 51 52 52 54 54 55 55 3 86 4 7 12 18 9 11 17 32 34 37 38 31 39 43 35 33 76 41 44 36 77 40 79 42 80 45 83 87 46 48 50 53 56 57 34 46 47 38 48 49 43 50 51 46 53 84 48 56 88 50 57 90 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 54 81 55 82 53 85 56 89 57 91 1 1 2 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 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 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 7 33 32 58 2 1 32 5 31 41 59 1 1 33 10 34 31 60 2 1 34 5 25 33 61 1 1 35 9 36 37 62 1 1 36 13 38 35 63 2 1 37 6 35 45 64 1 1 38 6 26 36 65 1 1 39 8 40 44 66 1 1 40 14 42 39 67 2 1 42 15 43 40 70 2 1 43 8 27 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 2.6482 6.1038 3.5617 6.9129 5.0518 9.9733 3.155 3.2874 7.5006 2.4827 6.3251 3.9684 8.9564 5.5087 5.7361 9.1762 7.7219 4.4753 5.9748 10.0778 2.0544 4.2428 13.5419 3.1249 4.2428 10.9439 3.7486 5.1088 11.8099 2.5896 3.7428 4.7428 3.4338 4.2428 8.4952 9.1643 8.9952 10.0778 3.7874 4.7656 5.3306 4.8701 3.9565 3.3807 8.5884 5.1088 3.3767 10.9439 11.8099 2.7976 4.4918 3.3767 4.2428 12.6759 4.2839 12.6759 3.3328 3.1304 5.3551 3.3368 3.6903 8.1575 8.5654 9.3853 10.5978 3.1682 5.3444 4.7733 5.5014 4.8376 3.3577 2.95 2.8667 8.1577 8.0744 2.0219 8.3667 2.8398 6.0984 6.273 11.8099 5.0814 8.924 5.6457 2.8398 2.1466 7.6571 11.8099 13.2129 2 4.7446 0.0415 0.0695 0.4482 0.6573 3.1218 0.6109 1.3618 -3.0539 -0.1517 3.4309 1.4663 -0.4653 -1.7685 -1.7267 -3.8903 2.5414 1.2451 0.855 4.7096 -2.3836 -4.4151 7.7096 -2.3836 -7.7096 4.7096 -0.8836 -4.7752 6.2096 -2.3836 -6.0624 2.1708 2.1708 3.1218 3.7096 -0.0472 -0.7903 0.8188 -0.3836 -2.1879 -2.3958 1.3618 -3.3903 -3.797 -1.2743 1.7324 5.2096 5.2096 -1.8836 -0.3836 -5.0842 -5.4443 6.2096 6.7096 -0.8836 -6.4225 -1.8836 -6.7315 2.2678 2.2678 3.7342 3.9911 0.4728 -0.9508 1.3007 -0.0459 -2.1554 -2.618 1.09 0.7658 -4.0095 -3.9575 -0.8283 -1.621 2.1784 1.3857 3.016 -1.9601 4.8996 -1.9182 -3.5803 0.2364 -5.2527 3.1078 6.5196 6.5196 0.4059 1.8617 -3.0036 -0.5736 -6.254 -6.8373 8 8 8 8 8 8 8 8 8 8 8 8 5 6 5 6 6 6 5 5 6 5 5 6 8 8 8 8 8 8 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 38 39 40 42 43 47 49 51 52 54 55 46 47 48 49 50 51 46 53 48 56 50 57 7 41 10 25 9 13 45 26 44 14 15 27 52 54 55 53 56 57 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1860 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBE03600000000000000000000000000122448000204080000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-hydroxy-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-mercaptophosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(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]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-hydroxy-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-mercapto-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H34N6O20P2S2/c34-7-10-20(18(40)23(49-10)32-5-2-14(36)29-26(32)43)52-55(46,57)48-9-12-21(19(41)24(51-12)33-6-3-15(37)30-27(33)44)53-54(45,56)47-8-11-16(38)17(39)22(50-11)31-4-1-13(35)28-25(31)42/h1-6,10-12,16-24,34,38-41H,7-9H2,(H,45,56)(H,46,57)(H,28,35,42)(H,29,36,43)(H,30,37,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-,54?,55?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FGFUQZHMHHUSTQ-RFGASAPJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.07445384 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H34N6O20P2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=S)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)CO)S)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)S)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 384 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.07445384 57 12 12 0 0 0 0 0 1 -1