56945759 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 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 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 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 17 18 21 22 24 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 37 38 39 39 40 40 42 42 44 44 45 45 46 46 11 15 17 19 12 16 18 20 15 23 24 25 16 23 26 35 37 36 38 31 61 32 62 33 63 34 64 39 40 41 43 71 72 47 48 73 74 37 41 42 38 43 44 41 47 67 43 48 69 32 35 49 37 50 34 36 51 38 52 39 53 40 54 55 56 57 58 59 60 45 65 46 66 47 68 48 70 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 1 1 2 2 1 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 1 2 1 2 1 1 1 1 1 4 16 23 26 -1 3 1 31 7 32 35 49 1 1 32 8 37 31 50 2 1 33 9 34 36 51 1 1 34 10 38 33 52 2 1 35 5 31 39 53 1 1 36 6 33 40 54 1 1 37 5 27 32 55 1 1 38 6 28 34 56 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 6.8909 11.6378 8.4732 10.0555 5.0298 13.4989 3.133 2.4608 15.3957 16.068 6.3031 12.2256 5.9529 12.5759 7.4787 11.0501 7.6999 12.4469 6.0819 10.8288 4.2208 14.3079 9.4677 8.5778 8.3687 9.6488 4.2208 14.3079 5.0868 13.4419 3.7208 3.4118 14.8079 15.1169 4.7208 13.8079 4.2208 14.3079 5.3086 13.2201 5.0868 3.3548 13.4419 15.174 3.3548 15.174 4.2208 14.3079 3.1085 2.9734 15.4203 15.2139 5.3332 13.1956 3.6684 14.8604 4.7514 5.4795 13.7774 13.0492 3.3852 2 16.0123 16.5288 2.8179 15.7109 5.6238 2.8179 12.905 15.7109 7.6351 12.382 8.0762 10.0132 1.0567 -1.0567 0.3522 -0.3522 3.5213 -3.5213 1.7612 3.8303 -1.7612 -3.8303 1.8658 -1.8658 5.1091 -5.1091 0.2477 -0.2477 1.6445 -0.4689 0.4689 -1.6445 8.1091 -8.1091 0.4568 -0.6423 1.3468 -1.2658 5.1091 -5.1091 6.6091 -6.6091 2.5702 3.5213 -2.5702 -3.5213 2.5702 -2.5702 4.1091 -4.1091 1.7612 -1.7612 5.6091 5.6091 -5.6091 -5.6091 6.6091 -6.6091 7.1091 -7.1091 2.6672 3.0829 -2.6672 -4.1337 2.6672 -2.6672 4.3906 -4.3906 1.4894 1.1652 -1.4894 -1.1652 1.1948 3.4154 -1.826 -3.4154 5.2991 -5.2991 6.9191 6.9191 -6.9191 -6.9191 2.2611 0.1477 -1.0067 -1.7674 3 8 8 8 8 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 4 27 27 28 28 29 29 30 30 31 32 33 34 35 36 37 38 42 44 45 46 26 41 42 43 44 41 47 43 48 7 8 9 10 39 40 27 28 45 46 47 48 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 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 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphanyl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphino] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphanyl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphanyl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphino] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H26N4O22P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(40-15)5-38-46(32,33)42-45(31)43-48(36,37)44-47(34,35)39-6-8-12(26)14(28)16(41-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28,31H,5-6H2,(H,32,33)(H,34,35)(H,36,37)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-,45?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FSTDRYLTDMXZPB-BGLNTGRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.99891646 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H26N4O22P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 774.3 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)(O)OP(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=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]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 377 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 773.99891646 48 9 8 1 0 0 0 0 1 -1