59093575 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 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 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 14 16 18 19 22 23 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 35 36 36 37 37 37 38 39 39 40 40 42 42 43 43 45 45 47 47 10 13 16 17 11 15 18 20 13 21 22 24 15 21 23 25 33 34 36 38 31 62 32 63 35 65 39 40 41 44 70 71 46 74 75 34 41 42 38 43 44 41 46 67 44 48 48 72 73 32 33 49 34 50 39 51 52 36 37 53 40 54 38 55 56 57 58 59 60 61 45 64 47 66 46 68 48 69 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 2 2 1 1 2 1 1 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 31 7 32 33 49 3 1 32 8 31 34 50 1 1 33 5 31 39 51 1 1 34 5 26 32 52 1 1 35 9 36 37 53 3 1 36 6 35 40 54 1 1 38 6 27 37 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 6.8909 11.6378 8.4732 10.0555 5.0298 14.7147 3.133 2.4608 14.6759 6.3031 12.6324 5.9529 7.4787 17.5949 10.6433 7.6999 6.0819 11.7424 4.2208 11.5333 9.4677 8.5778 10.8645 8.3687 9.2465 4.2208 16.436 5.0868 18.1302 18.6654 3.7208 3.4118 4.7208 4.2208 14.8838 14.2147 15.7973 15.6928 5.3086 13.2201 5.0868 3.3548 16.228 17.387 3.3548 4.2208 16.9712 17.9222 3.1085 2.9734 5.3332 3.6684 14.2849 13.877 15.9889 16.4038 15.5323 4.7514 5.4795 12.6629 13.391 3.3852 2 2.8179 15.1366 15.6384 5.6238 2.8179 16.8423 7.6351 11.2408 19.255 18.5365 8.0762 10.7997 -1.1014 -3.2149 -1.8059 -2.5104 1.3632 -2.9488 -0.3969 1.6722 -5.5361 -0.2924 -3.1103 2.951 -1.9104 -3.7747 -3.3194 -0.5136 -1.6892 -4.2094 5.951 -2.2203 -1.7013 -2.8004 -1.9226 -0.8114 -3.0982 2.951 -2.4876 4.451 -2.1274 -0.4802 0.4121 1.3632 0.4121 1.951 -4.558 -3.8148 -4.1512 -3.1567 -0.3969 -3.9193 3.451 3.451 -1.5094 -2.7966 4.451 4.951 -0.8403 -1.1493 0.5091 0.9248 0.5091 2.2324 -4.7184 -3.2948 -4.7409 -4.0223 -2.5578 -0.6687 -0.9929 -4.1911 -4.5153 -0.9633 1.2573 3.141 -5.951 -1.3178 4.761 4.761 -0.2338 0.103 -4.5738 -0.6718 0.1263 -3.1648 -1.306 8 8 8 8 8 8 8 8 3 6 6 6 3 5 5 8 8 8 8 26 26 27 27 28 28 29 29 31 32 33 34 35 36 38 42 43 45 47 41 42 43 44 41 46 44 48 7 8 39 26 9 40 27 45 47 46 48 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E07BBE03800000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C00710A840237674808000010002000800001800508310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen 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-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2<I>R</I>,4<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2R,4S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,4S,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)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)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8?,9-,10-,13-,14?,15+,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FPNPSEMJLALQSA-XTPPOBMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.01490088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H27N5O21P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=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](O[C@@H](C1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2C([C@@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N4C=CC(=NC4=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.01490088 48 7 5 2 0 0 0 0 1 -1