70691081 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 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 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 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 14 15 16 16 17 17 18 19 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 44 45 48 48 48 49 49 49 10 12 18 20 11 13 19 21 12 13 24 25 34 36 35 37 30 62 31 63 32 64 33 65 38 39 42 43 44 48 45 49 70 71 46 47 78 36 40 42 37 41 43 42 46 68 43 47 69 32 34 50 33 35 51 36 52 37 53 38 54 39 55 56 57 58 59 60 61 44 66 45 67 46 47 72 73 74 75 76 77 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 2 2 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 30 6 32 34 50 1 1 31 7 33 35 51 1 1 32 8 36 30 52 2 1 33 9 37 31 53 2 1 34 4 30 38 54 1 1 35 5 31 39 55 1 1 36 4 26 32 56 1 1 37 5 27 33 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 76 77 78 7.2682 10.4328 8.8505 5.4071 13.6029 3.5103 11.3428 2.838 13.1029 6.6804 11.0206 7.856 9.845 6.3301 14.3277 2.866 17.3003 8.0772 11.2418 6.4592 9.6238 4.5981 17.7161 8.955 8.746 4.5981 14.8629 5.4641 16.0219 4.0981 12.2939 3.7891 13.1029 5.0981 12.6029 4.5981 13.9119 5.6859 12.0151 3.732 15.6061 5.4641 15.0709 3.732 16.5571 4.5981 16.7651 2 18.2514 4.3796 11.8555 3.6921 13.6553 5.7104 12.8843 5.1505 14.3503 5.1286 5.8568 12.5723 11.8442 3.7625 11.2139 2.3772 12.5659 3.1951 15.4772 6.001 16.1508 8.0124 11.177 1.69 1.4631 2.31 18.0598 18.841 18.4429 8.4534 -0.4881 -1.8971 -1.1926 1.9765 -3.4106 0.2164 -4.6706 2.2855 -5.9494 0.3209 -2.7061 -1.2971 -1.088 3.5643 -6.3179 5.5643 -3.6414 0.0997 -1.3093 -1.0759 -2.4848 6.5643 -5.5977 -2.1871 -0.1981 3.5643 -4.6706 5.0643 -5.9578 1.0254 -4.3616 1.9765 -4.9494 1.0254 -3.4106 2.5643 -4.3616 0.2164 -2.6016 4.0643 -4.0015 4.0643 -5.6488 5.0643 -4.3105 5.5643 -5.2887 5.0643 -3.9504 0.473 -3.9232 2.5888 -5.2309 1.1224 -2.8582 2.8457 -3.9232 -0.0554 -0.3796 -2.3298 -2.0056 -0.35 -5.2771 1.8706 -6.2594 3.7543 -3.3951 5.3743 -6.5643 0.7163 -0.6927 5.6012 4.7543 4.5273 -4.5401 -4.142 -3.3608 -2.5515 8 8 8 8 8 8 8 8 5 6 5 6 6 5 6 5 8 8 8 8 26 26 27 27 28 28 29 29 30 31 32 33 34 35 36 37 40 41 44 45 40 42 41 43 42 46 43 47 6 7 8 9 38 39 26 27 44 45 46 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 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 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 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006030003C007108840015650828008000000000000004800408310020080040F40000F07221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2R,3S,4R,5R)-5-[5-methoxy-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[[(2R,3S,4R,5R)-5-(2,4-diketo-5-methoxy-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H29N4O22P3/c1-39-7-3-23(19(31)21-15(7)29)17-13(27)11(25)9(43-17)5-41-47(33,34)45-49(37,38)46-48(35,36)42-6-10-12(26)14(28)18(44-10)24-4-8(40-2)16(30)22-20(24)32/h3-4,9-14,17-18,25-28H,5-6H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)(H,21,29,31)(H,22,30,32)/t9-,10-,11-,12-,13-,14-,17-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIQNHQYHXLYPKB-WATVCZEXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.04862956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H29N4O22P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=C(C(=O)NC4=O)OC)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C(C(=O)NC4=O)OC)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 366 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 770.04862956 49 8 8 0 0 0 0 0 1 -1