58681467 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 15 15 15 15 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 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 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 15 16 20 21 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 35 36 36 37 37 39 39 41 41 42 42 43 43 46 46 46 47 47 47 48 48 48 49 49 49 11 13 18 46 12 14 19 47 13 17 22 48 14 17 23 49 31 34 33 35 28 62 29 63 30 64 32 65 36 37 38 40 44 45 34 38 39 35 40 41 38 44 68 40 45 70 30 31 50 32 33 51 34 52 36 53 35 54 37 55 56 57 58 59 60 61 42 66 43 67 44 69 45 71 72 73 74 75 76 77 78 79 80 81 82 83 1 1 2 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 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 13 18 46 3 1 2 12 14 19 47 3 1 3 13 17 22 48 3 1 4 14 17 23 49 3 1 28 7 30 31 50 3 1 29 8 33 32 51 2 1 30 9 28 34 52 3 1 31 5 28 36 53 1 1 32 10 29 35 54 3 1 33 6 29 37 55 1 1 34 5 24 30 56 1 1 35 6 25 32 57 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 6.8909 11.6378 8.4732 10.0555 5.0298 14.8838 3.133 14.3079 2.4608 16.436 6.3031 12.6324 7.4787 10.6433 5.9529 15.7973 9.4677 6.0819 11.5333 4.2208 19.2614 8.3687 9.2465 4.2208 16.6634 5.0868 17.5294 3.7208 14.7147 3.4118 4.7208 15.6928 14.2147 4.2208 15.7973 5.3086 13.2201 5.0868 3.3548 16.6634 17.5294 3.3548 18.3954 4.2208 18.3954 7.6999 11.7424 8.5778 10.8645 3.1085 14.0955 2.9734 5.3332 15.5323 13.9925 3.6684 15.7649 4.7514 5.4795 12.6629 13.391 3.3852 14.6724 2 16.3071 2.8179 17.5294 5.6238 2.8179 17.5294 18.9324 8.0644 8.2015 7.3355 11.1258 11.8072 12.359 7.9612 8.6426 9.1944 11.229 11.3661 10.5001 -0.6913 -2.8047 -1.3958 -2.1002 1.7733 -4.1478 0.0132 -1.6251 2.0823 -2.0774 0.1178 -2.7002 -1.5003 -2.9092 3.3611 -5.7411 -1.2912 -1.279 -1.8102 6.3611 -5.7411 -0.4012 -2.688 3.3611 -4.2411 4.8611 -5.7411 0.8222 -2.5387 1.7733 0.8222 -2.7466 -3.4047 2.3611 -3.7411 0.0132 -3.5092 3.8611 3.8611 -5.2411 -3.7411 4.8611 -4.2411 5.3611 -5.2411 -0.1035 -3.7992 -2.3903 -1.5124 0.9192 -2.5062 1.3349 0.9192 -2.1477 -3.9835 2.6426 -4.3602 -0.2586 -0.5828 -3.781 -4.1052 -0.5532 -1.1235 1.6675 -1.471 3.5511 -3.1211 5.1711 5.1711 -6.3611 -3.9311 -0.6051 0.261 0.3981 -3.864 -4.4158 -3.7344 -2.4551 -3.0069 -2.3255 -2.014 -1.148 -1.0109 3 3 3 3 8 8 8 8 8 8 8 8 3 6 3 6 3 6 6 6 8 8 8 8 1 2 3 4 24 24 25 25 26 26 27 27 28 29 30 31 32 33 34 35 39 41 42 43 46 47 48 49 38 39 40 41 38 44 40 45 7 8 9 36 10 37 24 25 42 43 44 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371F07BBE03800000000000000000000000000122400000204000000000000000000000001E08100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-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 2021.10.14 1-[(2R,5R)-5-[[[[[[(2R,3R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2<I>R</I>,5<I>R</I>)-5-[[[[[[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[[[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(2R,5R)-5-[[[[[[(2R,3R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-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 2021.10.14 1-[(2R,5R)-5-[[[[[[(2R,3R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxy-methyl-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H34N4O19P4/c1-46(35,39-9-11-15(29)17(31)19(41-11)25-7-5-13(27)23-21(25)33)43-48(3,37)45-49(4,38)44-47(2,36)40-10-12-16(30)18(32)20(42-12)26-8-6-14(28)24-22(26)34/h5-8,11-12,15-20,29-32H,9-10H2,1-4H3,(H,23,27,33)(H,24,28,34)/t11-,12-,15+,16?,17?,18?,19-,20-,46?,47?,48?,49?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JFDRHOWEDGRDED-XWAQTIOVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -7.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.07677286 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H34N4O19P4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(C)OP(=O)(C)OP(=O)(C)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CP(=O)(OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(C)OP(=O)(C)OP(=O)(C)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 782.07677286 49 12 5 7 0 0 0 0 1 -1