57488511 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 4 4 5 5 6 6 7 7 8 8 9 10 12 13 14 16 17 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 30 31 31 32 32 32 33 34 34 35 35 37 37 38 38 40 40 42 42 3 10 13 15 9 11 14 18 11 16 19 28 29 30 33 26 57 27 58 31 59 34 35 36 65 66 67 39 41 29 36 37 33 38 39 36 41 62 39 43 43 68 69 27 28 44 29 45 34 46 47 31 35 48 32 49 33 50 51 52 53 54 55 56 40 60 42 61 41 63 43 64 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 1 26 6 28 27 44 2 1 27 7 29 26 45 2 1 28 4 26 34 46 1 1 29 4 21 27 47 1 1 30 5 31 35 48 3 1 31 8 32 30 49 2 1 33 5 22 32 52 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 9.4677 6.8909 8.4732 5.0298 12.5446 3.133 2.4608 12.5058 6.3031 10.4623 7.4787 5.9529 9.5723 7.6999 9.3632 8.5778 13.1069 6.0819 8.3687 4.2208 4.2208 14.2659 5.0868 14.8011 16.4953 3.7208 3.4118 4.7208 4.2208 12.0446 12.7137 13.6272 13.5227 5.3086 11.0501 5.0868 3.3548 15.2169 14.058 3.3548 4.2208 15.9601 15.7522 3.1085 2.9734 5.3332 3.6684 11.7069 12.1148 13.8188 14.2337 13.3623 4.7514 5.4795 10.4928 11.2209 3.3852 2 12.9665 2.8179 15.3458 5.6238 2.8179 16.5497 10.1387 7.6351 8.0762 17.085 16.3664 -2.4581 -1.8581 -2.5626 0.6064 -2.192 -1.1536 0.9154 -4.7794 -1.0491 -2.3536 -2.6672 2.1942 -3.4526 -1.2704 -1.4636 -3.5572 -0.4436 -2.4459 -1.5681 5.1942 2.1942 -1.7308 3.6942 -0.0835 0.2766 -0.3446 0.6064 -0.3446 1.1942 -3.0581 -3.8012 -3.3945 -2.3999 -1.1536 -3.1626 2.6942 2.6942 -2.0398 -0.7527 3.6942 4.1942 -1.3707 -0.3926 -0.2476 0.168 -0.2476 1.4757 -2.5381 -3.9617 -3.9841 -3.2656 -1.8011 -1.4254 -1.7496 -3.4344 -3.7586 -1.72 0.5006 -5.1942 2.3842 -2.6463 4.0042 4.0042 -1.5623 -3.7048 -0.6537 -3.9216 0.085 0.883 8 8 8 8 8 8 8 8 6 5 6 6 3 6 5 8 8 8 8 21 21 22 22 23 23 24 24 26 27 28 29 30 31 33 37 38 40 42 36 37 38 39 36 41 39 43 6 7 34 21 35 8 22 40 42 41 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820080814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]phosphinic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphinic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]phosphinic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2R,3R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]phosphinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N5O17P3/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(38-13)6-37-42(32,33)43(34,35)40-41(30,31)36-7-10-14(26)15(27)16(39-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H2,19,20,28)(H,21,25,29)/t8-,9?,10+,13+,14-,15+,16+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMJFWNRPDFRRPM-QSIDUXSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.05365537 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N5O17P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)P(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H](C(O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)P(=O)(O)OP(=O)(O)OC[C@@H]3[C@@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 327 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 677.05365537 43 7 6 1 0 0 0 0 1 -1