11954236 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 16 15 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 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 4 4 5 5 6 6 7 8 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 37 37 37 38 39 39 40 41 42 45 46 46 47 47 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 30 31 7 8 10 39 42 29 31 32 39 34 76 46 47 36 46 48 47 49 48 50 49 51 48 49 58 102 59 103 58 59 29 35 36 33 38 40 36 43 40 41 38 45 44 45 43 78 79 44 80 81 30 60 61 62 34 63 33 37 64 65 66 67 68 42 69 70 71 72 41 73 74 75 44 43 77 82 83 84 85 52 53 86 54 55 87 88 89 90 91 92 93 94 95 96 97 98 99 57 58 100 59 101 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 29 4 30 21 60 2 1 31 1 4 34 63 1 1 32 5 33 37 64 1 1 56 58 100 57 101 59 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 1.232 11.5675 0 2.5411 10.2783 2.4131 11.8782 12.518 3.4641 10.617 13.1673 13.6748 14.4565 14.8315 14.8137 13.1367 13.1855 8.8554 12.3195 9.7214 1.732 8.6785 2.5981 8.6785 6.8663 6.0002 1.732 6.8663 1.732 0.923 2.232 9.9677 8.9892 2.8198 0.866 2.5981 10.6355 7.7323 11.2569 9.2621 7.7323 0.866 1.732 6.8663 6.0002 12.8567 12.7243 14.1459 13.881 15.435 15.0377 15.7457 16.1029 15.9883 14.2934 11.4535 10.5874 12.3195 9.7214 2.2845 0.613 0.3566 2.8444 9.5536 8.3754 8.9686 3.3338 3.2505 0.3291 11.097 11.0496 10.1741 11.8707 11.2774 9.8821 2.7775 5.4633 2.269 1.1951 6.3293 7.4032 13.4705 12.8773 12.6369 12.1046 15.2424 15.4992 15.1564 15.9383 16.335 16.5643 16.5169 15.6414 16.1809 16.5776 15.7956 14.7075 13.832 13.8794 11.4535 10.5874 13.7224 8.3184 6.1317 5.0101 10.6705 7.0827 6.1668 4.4091 4.0595 5.3207 8.6705 4.6994 2.9028 6.6099 1.7461 7.8991 3.4409 8.2562 14.388 14.888 15.888 13.388 8.6705 8.2741 10.1705 9.8835 8.0788 9.5788 11.6705 11.0788 7.6705 7.0827 6.1317 7.1173 7.3235 5.3226 9.1705 9.1705 7.8616 8.5788 5.9606 9.0788 9.5788 10.1705 10.6705 10.0788 8.5788 3.8533 6.2992 2.6966 7.5884 1.5398 8.8776 0.5893 2.2841 9.1882 9.5454 14.388 14.888 14.888 14.388 7.952 7.6196 6.8305 6.2286 6.6558 7.2362 6.7039 4.9759 5.7686 8.8605 7.4476 8.3231 8.2757 6.0479 6.5802 9.0788 3.9075 8.2688 11.9805 11.9805 11.3888 11.3888 3.9407 4.473 6.913 6.3198 2.1292 8.4635 0.3967 0 0.7819 1.8701 2.7456 2.6982 8.5989 9.3808 9.7776 10.0069 9.9595 9.0839 13.768 15.508 14.698 14.578 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 8 8 8 8 21 21 22 22 23 23 24 24 25 25 26 26 29 31 32 35 38 41 42 35 36 38 40 36 43 40 41 38 45 44 45 21 34 5 42 41 44 43 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BFF024000000000000000000000000001624000002C400000000000005801F800001F0C10082000081CE5D70787F8BF4C1718A84126F77C8080802D1110B0095820285450935C004048403F1408080602F711A00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[[(1R)-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl carbonate;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-pyrimidinone;(E)-2-butenedioic acid;carbonic acid [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[oxo(propan-2-yloxy)methoxy]methoxy]phosphoryl]oxymethyl propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-fluoro-1-[(2<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[[(2<I>R</I>)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(<I>E</I>)-but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;(E)-but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;4-azanyl-5-fluoranyl-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-5-fluoro-1-[(2R,5S)-2-methylol-1,3-oxathiolan-5-yl]pyrimidin-2-one;carbonic acid [[(1R)-2-adenin-9-yl-1-methyl-ethoxy]methyl-(isopropoxycarbonyloxymethoxy)phosphoryl]oxymethyl isopropyl ester;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H30N5O10P.C8H10FN3O3S.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1,5-6,13H,2-3H2,(H2,10,11,14);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t14-;5-,6+;/m10./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VERWQPYQDXWOGT-LVJNJWHOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 882.22667830 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H44FN8O17PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 882.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)OCOP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OC(C)C.C1C(OC(S1)CO)N2C=C(C(=NC2=O)N)F.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 374 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 882.22667830 59 3 3 0 1 1 0 0 3 -1