58298219 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 15 15 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 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 15 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 11 12 13 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 29 30 31 31 32 32 34 34 35 35 37 37 38 38 41 41 41 8 10 13 14 9 10 15 16 25 26 28 30 23 55 24 56 27 57 31 32 33 36 66 39 40 26 33 34 30 35 36 33 40 60 36 39 62 24 25 42 26 43 31 44 45 28 29 46 32 47 30 48 49 50 51 52 53 54 38 58 37 59 39 41 40 61 63 64 65 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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 2 1 2 1 1 1 1 1 1 1 1 23 5 24 25 42 3 1 24 6 23 26 43 3 1 25 3 23 31 44 1 1 26 3 19 24 45 1 1 27 7 28 29 46 3 1 28 4 27 32 47 1 1 30 4 20 29 50 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 7.9844 6.4021 11.2304 4.5411 10.6545 12.7826 2.6443 8.979 5.8144 6.9899 12.144 5.4641 8.089 7.8799 7.2112 5.5931 3.732 15.6081 13.01 3.732 13.876 4.5981 11.0613 12.0394 10.5613 12.144 3.232 4.232 2.923 3.732 9.5668 4.8198 13.01 13.876 2.866 4.5981 2.866 14.742 3.732 14.742 2 10.4421 11.879 10.3391 12.1115 3.5135 4.8444 2.613 2.3566 4.2845 9.0095 9.7376 4.2626 4.9907 11.019 12.6537 2.0277 13.876 2.3291 13.876 15.279 5.135 2.31 1.4631 1.69 7.5874 -2.1002 -1.3958 -3.4433 1.0688 -0.9206 -1.3729 -0.6913 -1.9957 -0.5867 -2.2048 -5.0366 2.6566 -3.0948 -1.1057 -0.808 -1.9835 5.6566 -5.0366 -3.5366 2.6566 -5.0366 4.1566 -1.8342 -2.0421 -2.7002 -3.0366 0.1178 0.1178 1.0688 1.6566 -2.8047 -0.6913 -4.5366 -3.0366 3.1566 3.1566 4.1566 -3.5366 4.6566 -4.5366 4.6566 -1.8017 -1.4432 -3.279 -3.6558 -0.4347 0.2148 1.6058 0.8166 1.9381 -3.0765 -3.4007 -0.963 -1.2872 -0.419 -0.7665 -0.6264 -2.4166 2.8466 -5.6566 -3.2266 4.4666 5.1935 4.9666 4.1197 -3.4592 8 8 8 8 8 8 8 8 3 3 6 6 3 6 6 8 8 8 8 19 19 20 20 21 21 22 22 23 24 25 26 27 28 30 34 35 37 38 33 34 35 36 33 40 36 39 5 6 31 19 7 32 20 38 37 39 40 -1 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000C14E18006030003C007108842215650808000000002000800010800408310020081000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,5<I>R</I>)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl [[(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H26N4O16P2/c1-8-5-23(19(30)21-16(8)28)13-4-9(24)10(37-13)6-35-40(31,32)39-41(33,34)36-7-11-14(26)15(27)17(38-11)22-3-2-12(25)20-18(22)29/h2-3,5,9-11,13-15,17,24,26-27H,4,6-7H2,1H3,(H,31,32)(H,33,34)(H,20,25,29)(H,21,28,30)/p-1/t9?,10-,11-,13-,14?,15?,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BYUQPQISONFFIK-CSIQTGDFSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.07407972 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N4O16P2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=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 CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3C(C([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 2021.05.07 283 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.07407972 41 7 4 3 0 0 0 0 1 -1