56974726 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 15 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 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 18 19 20 23 25 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 40 40 41 41 44 44 45 45 46 46 47 47 11 12 13 14 13 17 20 21 17 22 23 24 22 25 26 27 34 38 35 39 32 62 33 63 36 64 37 65 40 41 42 43 48 49 72 73 74 75 38 42 44 39 43 45 42 48 68 43 49 69 34 36 50 35 37 51 40 52 41 53 38 54 39 55 56 57 58 59 60 61 46 66 47 67 48 70 49 71 1 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 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 2 1 2 1 1 1 1 1 32 7 34 36 50 3 1 33 8 35 37 51 3 1 34 5 40 32 52 2 1 35 6 41 33 53 2 1 36 9 32 38 54 3 1 37 10 33 39 55 3 1 38 5 36 28 56 2 1 39 6 37 29 57 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 6.8909 8.4732 9.4913 10.5094 5.0298 9.3555 3.133 7.5954 2.4608 9.6645 6.3031 7.6999 7.4787 6.0819 5.9529 10.9433 8.5778 4.2208 13.9433 9.4677 8.3687 10.4048 9.0846 9.898 10.6139 11.5039 9.5148 4.2208 10.9433 5.0868 12.4433 3.7208 8.4044 4.7208 8.4044 3.4118 9.3555 4.2208 9.9433 5.3086 7.5954 5.0868 11.4433 3.3548 11.4433 3.3548 12.4433 4.2208 12.9433 3.1085 7.852 5.3332 8.5014 3.3148 8.9171 3.6684 10.2247 4.7514 5.4795 7.3236 6.9994 3.3852 7.6602 2 9.2496 2.8179 11.1333 5.6238 12.7533 2.8179 12.7533 9.7199 8.468 11.1803 11.8683 -1.1493 -1.8538 -3.2551 -4.6563 1.3152 0.7118 -0.4448 2.6086 1.6243 3.2808 -0.3403 -0.5615 -1.9583 -1.7371 2.903 -0.2113 -2.8483 5.903 1.5208 -1.7493 -0.8593 -3.6618 -4.1686 -2.3415 -5.6508 -4.5518 -4.7609 2.903 1.5208 4.403 0.6547 0.3642 2.0208 0.3642 1.0208 1.3152 2.3298 1.903 1.5208 -0.4448 0.433 3.403 0.6547 3.403 2.3868 4.403 2.3868 4.903 1.5208 0.4612 1.7393 0.4612 0.4084 1.9276 2.7682 2.1845 0.9683 -0.7166 -1.0408 0.9902 0.2621 -1.0112 3.2252 1.2094 3.7416 3.093 2.9237 4.713 0.1178 4.713 2.9237 -1.1829 -4.2334 -5.903 -5.0534 8 8 8 8 8 8 8 8 3 3 5 5 3 3 5 5 8 8 8 8 28 28 29 29 30 30 31 31 32 33 34 35 36 37 38 39 44 45 46 47 42 44 43 45 42 48 43 49 7 8 40 41 9 10 28 29 46 47 48 49 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1520 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphoric acid bis[[(2S,5S)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2<I>S</I>,5<I>S</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2S,5S)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl] [oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphoric acid bis[[(2S,5S)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-49(38,45-48(36,37)44-47(34,35)43-46(31,32)33)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,34,35)(H,36,37)(H,19,23,29)(H,20,24,30)(H2,31,32,33)/t7-,8-,11?,12?,13?,14?,15-,16-,49?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGQHTOFOVQJGBI-NDEZIHJYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.99383108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N4O23P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 790.3 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)(OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@@H]2C(C([C@@H](O2)COP(=O)(OC[C@H]3C(C([C@H](O3)N4C=CC(=O)NC4=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 394 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 789.99383108 49 8 4 4 0 0 0 0 1 -1