21302323 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 40 40 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 32 34 33 35 28 62 29 63 30 64 31 65 36 37 38 39 44 45 34 38 40 35 39 41 38 44 68 39 45 69 30 32 50 31 33 51 34 52 35 53 36 54 37 55 56 57 58 59 60 61 42 66 43 67 44 70 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 32 50 3 1 29 8 31 33 51 3 1 30 9 28 34 52 3 1 31 10 29 35 53 3 1 32 5 28 36 54 3 1 33 6 29 37 55 3 1 34 5 24 30 56 3 1 35 6 25 31 57 3 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 11.6378 6.8909 10.0555 8.4732 14.8838 5.0298 14.3079 3.133 16.436 2.4608 12.6324 6.3031 10.6433 7.4787 15.7973 5.9529 9.4677 11.5333 6.0819 19.2614 4.2208 9.2465 8.3687 16.6634 4.2208 17.5294 5.0868 14.7147 3.7208 15.6928 3.4118 14.2147 4.7208 15.7973 4.2208 13.2201 5.3086 16.6634 5.0868 17.5294 3.3548 18.3954 3.3548 18.3954 4.2208 11.7424 7.6999 10.8645 8.5778 14.0955 3.1085 15.5323 2.9734 13.9925 5.3332 15.7649 3.6684 12.6629 13.391 4.7514 5.4795 14.6724 3.3852 16.3071 2 17.5294 2.8179 17.5294 5.6238 18.9324 2.8179 11.1258 11.8072 12.359 8.0644 8.2015 7.3355 11.229 11.3661 10.5001 7.9612 8.6426 9.1944 -2.8047 -0.6913 -2.1002 -1.3958 -4.1478 1.7733 -1.6251 0.0132 -2.0774 2.0823 -2.7002 0.1178 -2.9092 -1.5003 -5.7411 3.3611 -1.2912 -1.8102 -1.279 -5.7411 6.3611 -2.688 -0.4012 -4.2411 3.3611 -5.7411 4.8611 -2.5387 0.8222 -2.7466 1.7733 -3.4047 0.8222 -3.7411 2.3611 -3.5092 0.0132 -5.2411 3.8611 -3.7411 3.8611 -4.2411 4.8611 -5.2411 5.3611 -3.7992 -0.1035 -1.5124 -2.3903 -2.5062 0.9192 -2.1477 1.3349 -3.9835 0.9192 -4.3602 2.6426 -3.781 -4.1052 -0.2586 -0.5828 -1.1235 -0.5532 -1.471 1.6675 -3.1211 3.5511 -6.3611 5.1711 -3.9311 5.1711 -3.864 -4.4158 -3.7344 -0.6051 0.261 0.3981 -2.014 -1.148 -1.0109 -2.4551 -3.0069 -2.3255 3 3 3 3 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 1 2 3 4 24 24 25 25 26 26 27 27 28 29 30 31 32 33 34 35 40 41 42 43 46 47 48 49 38 40 39 41 38 44 39 45 7 8 9 10 36 37 24 25 42 43 44 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371F07BBE03800000000000000000000000000122400000204000000000000000000000001E08100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[[[[[[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 2021.05.07 1-[5-[[[[[[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 2021.05.07 1-[5-[[[[[[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 2021.05.07 1-[5-[[[[[[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 2021.05.07 1-[5-[[[[[[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 2021.05.07 1-[5-[[[[[[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 2021.05.07 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFDRHOWEDGRDED-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 782.07677286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H34N4O19P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 782.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 2021.05.07 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 313 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 782.07677286 49 12 0 12 0 0 0 0 1 -1