44176382 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 15 15 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 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 8 9 11 12 13 13 15 15 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 30 30 30 31 31 32 32 33 34 6 7 9 10 7 11 12 14 23 24 21 41 22 42 25 27 45 31 53 30 33 32 34 33 34 24 26 27 27 29 29 46 47 22 23 35 24 36 25 37 38 39 40 28 43 29 44 31 32 48 49 50 51 52 54 55 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 21 4 22 23 35 1 1 22 5 24 21 36 2 1 23 3 21 25 37 1 1 24 3 18 22 38 1 1 30 13 31 32 48 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 6.8909 8.4732 5.0298 3.133 2.4608 6.3031 7.4787 5.9529 7.6999 6.0819 9.4677 8.5778 11.6378 8.3687 12.4513 13.2201 13.8526 4.2208 5.0868 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 5.0868 3.3548 4.2208 11.0501 10.0555 11.4568 12.6324 12.858 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8179 2.8179 7.6351 3.6839 4.7578 10.7979 9.4983 10.2264 11.5 10.8552 8.0762 12.8845 12.4936 -2.2722 -2.9767 0.1924 -1.5677 0.5014 -1.4632 -3.0812 1.7802 -1.6844 -2.86 -2.8722 -3.9712 -4.3857 -1.9822 -2.5586 -5.0902 -1.5405 1.7802 3.2802 4.7802 -0.7587 0.1924 -0.7587 0.7802 -1.5677 2.2802 2.2802 3.2802 3.7802 -3.5766 -3.6812 -2.6631 -4.2811 -1.645 -0.6617 -0.246 -0.6617 1.0616 -1.8395 -2.1637 -2.1341 0.0865 1.9702 3.5902 -1.0678 5.0902 5.0902 -4.143 -3.953 -4.2772 -2.0446 -2.5131 -4.3356 -3.7147 -1.1434 8 8 8 8 5 5 6 6 8 8 5 18 18 19 19 21 22 23 24 26 28 30 26 27 27 29 4 5 25 18 28 29 13 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 913 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E0733C03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18007010803400710A8402266FC808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-formyloxy-propyl] formate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>)-3-[[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-methanoyloxy-propyl] methanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 formic acid [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-formyloxy-propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H21N3O15P2/c15-10-1-2-17(14(22)16-10)13-12(21)11(20)9(31-13)5-30-34(25,26)32-33(23,24)29-4-8(28-7-19)3-27-6-18/h1-2,6-9,11-13,20-21H,3-5H2,(H,23,24)(H,25,26)(H2,15,16,22)/t8-,9-,11-,12-,13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNGRZGFBUKGVMC-CSBRLYRZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.04479097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H21N3O15P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC(COC=O)OC=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](COC=O)OC=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 263 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.04479097 34 5 5 0 0 0 0 0 1 -1