443210 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 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 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 14 15 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 34 34 36 36 36 6 12 13 16 10 12 15 17 22 24 28 29 21 51 29 25 52 26 53 27 55 30 31 57 61 33 62 35 24 32 33 33 35 56 22 23 37 30 38 24 39 40 41 26 27 42 28 43 29 44 31 45 46 47 48 49 50 34 54 35 36 58 59 60 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 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 21 5 23 22 37 2 1 22 3 21 30 38 1 1 24 3 19 23 41 1 1 25 7 26 27 42 1 1 26 8 25 28 43 1 1 27 9 29 25 44 2 1 28 4 26 31 45 1 1 29 4 27 6 46 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 6.001 6.8671 8.7036 4.269 9.7206 6.001 4.269 2.5369 6.001 7.7331 2.5369 6.001 7.001 11.6708 6.3671 5.001 7.3671 11.3087 10.0885 11.4898 9.5127 8.5991 10.1818 9.6818 4.269 3.403 5.135 3.403 5.135 7.7331 2.5369 9.5007 11.083 9.9075 10.902 9.3197 10.1115 8.0791 10.5967 10.6834 9.2916 3.732 3.403 5.135 3.403 5.135 7.521 7.1225 1.9264 2.3249 10.3102 3.732 2 8.8841 6.001 12.1064 2 9.8213 8.9553 8.8181 7.311 5.7471 -2.0233 -0.5233 2.4712 -3.0233 0.0918 -3.0233 -6.0233 -5.0233 -5.0233 -0.0233 -2.0233 -1.0233 -2.0233 2.8882 0.3427 -2.0233 -1.3893 6.3333 3.5927 4.6108 1.07 1.4767 1.8131 2.6791 -5.0233 -4.5233 -4.5233 -3.5233 -3.5233 0.9767 -3.0233 4.4017 3.6972 5.3152 5.4198 6.1242 0.9095 1.8144 1.3524 2.1775 3.161 -5.3333 -5.1433 -5.1433 -2.9033 -2.9033 1.5593 0.869 -2.9156 -3.6059 -0.0998 -6.3333 -4.7133 4.3369 -5.6433 4.6756 -1.7133 6.4887 6.6258 5.7598 -2.5602 0.3427 8 8 8 8 6 5 5 5 6 6 5 6 8 8 19 19 20 20 21 22 24 25 26 27 28 29 32 34 32 33 33 35 5 30 19 7 8 9 31 6 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 978 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 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3E03000000000000000000000000000120000000244000000000000000000000001E00100820000C14F18007030803C007108842015650808000000000000000010800409110020081000E40000F07220700C1F070060000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [hydroxy-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSYKRGRSMLTJNL-URARBOGNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.07575674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H26N2O16P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 271 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.07575674 36 8 8 0 0 0 0 0 1 -1