445675 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 4 4 5 6 6 7 7 8 8 9 9 10 11 11 13 15 16 17 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 30 30 31 32 32 33 33 35 35 36 37 37 38 38 38 5 12 13 14 10 12 16 18 28 29 30 31 31 24 54 25 55 26 56 27 57 32 33 59 65 34 66 36 39 29 34 35 23 36 53 34 39 60 24 31 40 25 41 30 42 27 28 43 29 44 32 45 46 33 47 48 49 50 51 52 37 58 38 39 61 62 63 64 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 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 2 1 1 1 1 1 1 1 23 21 31 24 40 2 1 24 6 25 23 41 2 1 25 7 24 30 42 1 1 26 8 27 28 43 1 1 27 9 29 26 44 2 1 28 3 26 32 45 1 1 29 3 20 27 46 1 1 30 4 25 33 47 1 1 31 4 23 5 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 63 64 65 66 6.001 6.8671 8.7036 4.269 6.001 4.269 2.5369 9.7206 11.1763 7.7331 2.5369 6.001 7.001 5.001 11.6708 6.3671 6.8671 7.3671 11.3087 10.0885 6.001 11.4898 5.135 4.269 3.403 9.5127 10.1818 8.5991 9.6818 3.403 5.135 7.7331 2.5369 11.083 9.5007 6.8671 9.9075 7.7331 10.902 5.672 4.8059 3.403 10.1115 10.5195 8.0791 9.2916 3.403 5.135 7.521 7.1225 1.9264 2.3249 6.001 3.732 2 10.3102 11.4285 8.8841 2 12.1064 9.543 7.4231 8.27 8.0431 7.311 5.7471 -2.0233 -0.5233 2.4712 -3.0233 -3.0233 -6.0233 -5.0233 0.0918 1.7086 -0.0233 -2.0233 -1.0233 -2.0233 -2.0233 2.8882 0.3427 -3.5233 -1.3893 6.3333 3.5927 -5.0233 4.6108 -4.5233 -5.0233 -4.5233 1.07 1.8131 1.4767 2.6791 -3.5233 -3.5233 0.9767 -3.0233 3.6972 4.4017 -4.5233 5.3152 -5.0233 5.4198 -4.2133 -5.3333 -5.1433 0.9095 2.3331 1.8144 3.161 -2.9033 -2.9033 1.5593 0.869 -2.9156 -3.6059 -5.6433 -6.3333 -4.7133 -0.0998 1.1422 4.3369 -1.7133 4.6756 5.8168 -5.5602 -5.3333 -4.4864 -2.5602 0.3427 8 8 8 8 6 5 6 6 6 5 5 5 6 8 8 20 20 22 22 23 24 25 26 27 28 29 30 31 35 37 34 35 34 39 21 6 7 8 9 32 20 33 5 37 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3E03000000000000000000000000000120000000244000000000000000000000001E0010082000083CF18007030803C007108840215650808000000002000800800800409310020080000F40000F17229700C1F070070000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl] [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(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] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-[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 2021.10.14 [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl] [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LFTYTUAZOPRMMI-CFRASDGPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 607.08157040 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27N3O17P2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 607.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 607.08157040 39 9 9 0 0 0 0 0 1 -1