52948080 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 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 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 4 4 5 6 7 8 9 9 10 10 11 12 15 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 34 34 36 36 37 37 38 38 5 8 11 13 6 7 12 14 25 29 26 30 23 24 31 32 27 53 28 54 57 58 33 35 39 40 29 33 34 30 35 36 33 39 59 35 40 61 25 27 41 26 28 42 31 43 32 44 29 45 30 46 47 48 49 50 51 52 37 55 38 56 39 60 40 62 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 2 1 2 1 1 1 1 1 23 5 25 27 41 1 1 24 6 28 26 42 2 1 25 3 31 23 43 2 1 26 4 24 32 44 1 1 27 9 23 29 45 1 1 28 10 30 24 46 2 1 29 3 27 19 47 2 1 30 4 28 20 48 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 6.539 9.405 6.3719 9.1142 7.039 9.771 8.539 7.039 4.8228 11.4865 5.8319 10.2231 5.573 9.4904 3.732 12.1029 2 12.1029 4.5981 10.6029 2.866 12.1029 6.539 9.771 7.039 8.905 5.5672 10.508 5.4641 10.1029 8.039 8.039 3.732 4.5981 11.6029 10.1029 3.732 10.6029 2.866 11.6029 6.0385 10.548 7.3837 8.218 5.7263 10.6698 5.4963 9.7655 7.9313 8.6216 7.8269 7.8785 4.9507 11.6792 5.135 9.4829 5.9923 10.7855 2.3291 3.732 12.7229 10.2929 -0.4875 -1.7196 -3.8226 1.8503 -1.3535 -0.6215 -2.2196 0.3785 -1.7609 0.8394 0.2196 -2.2946 -0.7463 -2.7159 -2.4175 1.9534 -5.4175 5.4175 -3.9175 2.8194 -3.9175 3.6854 -2.2196 0.3785 -3.0856 0.8785 -2.4288 1.0456 -3.4175 1.9534 -3.0856 0.3785 -3.4175 -4.9175 2.8194 3.6854 -5.4175 4.5515 -4.9175 4.5515 -1.5326 0.0338 -3.8626 1.379 -1.8295 0.4471 -4.0366 2.4735 -3.6962 -3.2976 -0.2041 0.9774 -1.1542 0.2501 -5.2275 3.6854 0.8185 -2.0336 -3.6075 -6.0375 3.6854 5.0884 8 8 8 8 8 8 8 8 6 5 5 6 5 6 6 6 8 8 8 8 19 19 20 20 21 21 22 22 23 24 25 26 27 28 29 30 34 36 37 38 33 34 35 36 33 39 35 40 41 42 43 44 9 10 19 20 37 38 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1170 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S,6S,8S,9S,10R,15R,17S,18R)-17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S,6S,8S,9S,10R,15R,17S,18R)-17-(2,4-dioxo-1-pyrimidinyl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>S</I>,6<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,15<I>R</I>,17<I>S</I>,18<I>R</I>)-17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3&lambda;<SUP>5</SUP>,12&lambda;<SUP>5</SUP>-diphosphatricyclo[13.3.0.0<SUP>6,10</SUP>]octadecan-8-yl]pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S,6S,8S,9S,10R,15R,17S,18R)-17-(2,4-dioxopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S,6S,8S,9S,10R,15R,17S,18R)-17-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S,6S,8S,9S,10R,15R,17S,18R)-17-(2,4-diketopyrimidin-1-yl)-3,9,12,18-tetrahydroxy-3,12-diketo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/t7-,8+,11-,12+,13-,14+,15-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADHSUZMEJHOWOL-SAHBABIRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.05060462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N4O16P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(C(O2)N3C=CC(=O)NC3=O)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]2[C@H]([C@H]([C@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@H]4[C@@H]([C@@H]([C@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 269 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.05060462 40 8 8 0 0 0 0 0 1 -1