58298220 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 15 15 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 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 6 7 7 8 9 11 12 13 14 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 28 28 29 29 29 30 31 31 32 32 34 34 35 35 37 37 38 38 41 41 41 8 10 13 15 9 10 14 16 25 26 28 30 23 55 24 56 27 57 31 32 33 36 66 67 39 40 26 33 34 30 35 36 33 40 60 36 39 62 24 25 42 26 43 31 44 45 28 29 46 32 47 30 48 49 50 51 52 53 54 38 58 37 59 39 41 40 61 63 64 65 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 23 5 24 25 42 3 1 24 6 23 26 43 3 1 25 3 23 31 44 1 1 26 3 19 24 45 1 1 27 7 28 29 46 3 1 28 4 27 32 47 1 1 30 4 20 29 50 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 7.9844 6.4021 11.2304 4.5411 10.6545 12.7826 2.6443 8.979 5.8144 6.9899 12.144 2 8.089 7.2112 7.8799 5.5931 3.732 15.6081 13.01 3.732 13.876 2.866 11.0613 12.0394 10.5613 12.144 3.232 4.232 2.923 3.732 9.5668 4.8198 13.01 13.876 4.5981 2.866 4.5981 14.742 3.732 14.742 5.4641 10.2124 11.8194 10.3391 12.1115 3.6179 4.8444 2.613 2.3566 4.2845 9.0095 9.7376 4.2626 4.9907 11.019 12.6537 2.0277 13.876 5.135 13.876 15.279 2.3291 5.7741 6.001 5.1541 7.5874 7.1464 -2.1002 -1.3958 -3.4433 1.0688 -0.9206 -1.3729 -0.6913 -1.9957 -0.5867 -2.2048 -5.0366 2.6566 -3.0948 -0.808 -1.1057 -1.9835 5.6566 -5.0366 -3.5366 2.6566 -5.0366 4.1566 -1.8342 -2.0421 -2.7002 -3.0366 0.1178 0.1178 1.0688 1.6566 -2.8047 -0.6913 -4.5366 -3.0366 3.1566 3.1566 4.1566 -3.5366 4.6566 -4.5366 4.6566 -1.7897 -1.221 -3.279 -3.6558 -0.6396 0.2148 1.6058 0.8166 1.9381 -3.0765 -3.4007 -0.963 -1.2872 -0.419 -0.7665 -0.6264 -2.4166 2.8466 -5.6566 -3.2266 4.4666 4.1197 4.9666 5.1935 -3.4592 -0.1914 8 8 8 8 8 8 8 8 3 3 6 6 3 6 6 8 8 8 8 19 19 20 20 21 21 22 22 23 24 25 26 27 28 30 34 35 37 38 33 34 35 36 33 40 36 39 42 43 31 19 46 32 20 38 37 39 40 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 7 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E07BBE03000000000000000000000000000122400000204000000000000000000000001E00100820000C14E18006030003C007108842215650808000000002000800010800408310020081000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 [[(2R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 [[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 [[(2R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 [[(2R,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C19H26N4O16P2/c1-8-5-23(19(30)21-16(8)28)13-4-9(24)10(37-13)6-35-40(31,32)39-41(33,34)36-7-11-14(26)15(27)17(38-11)22-3-2-12(25)20-18(22)29/h2-3,5,9-11,13-15,17,24,26-27H,4,6-7H2,1H3,(H,31,32)(H,33,34)(H,20,25,29)(H,21,28,30)/t9?,10-,11-,13-,14?,15?,17-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 BYUQPQISONFFIK-CSIQTGDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -5.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 628.081904 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C19H26N4O16P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 628.374464 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(C([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 280 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 628.081904 41 7 4 3 0 0 0 0 1 9