8629 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 15 15 8 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 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 8 8 9 9 10 11 11 13 13 14 15 16 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 30 31 31 32 32 34 34 35 35 7 12 15 17 10 12 16 18 24 25 29 30 22 50 23 51 30 26 52 27 53 31 28 55 32 58 33 59 60 36 25 33 34 33 36 56 23 24 37 25 38 31 39 40 27 28 41 29 42 30 43 32 44 45 46 47 48 49 35 54 36 57 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 1 2 1 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 2 1 1 1 22 5 23 24 37 1 1 23 6 25 22 38 2 1 24 3 22 31 39 1 1 25 3 20 23 40 1 1 26 8 27 28 41 1 1 27 9 26 29 42 1 1 28 11 30 26 43 2 1 29 4 27 32 44 1 1 30 4 28 7 45 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 6.001 6.8671 8.7036 4.269 9.7206 11.1763 6.001 4.269 2.5369 7.7331 6.001 6.001 2.5369 11.6708 7.001 6.3671 5.001 7.3671 11.3087 10.0885 11.4898 9.5127 10.1818 8.5991 9.6818 4.269 3.403 5.135 3.403 5.135 7.7331 2.5369 11.083 9.5007 9.9075 10.902 10.1115 10.5195 8.0791 9.2916 4.8059 3.403 5.135 3.403 5.135 7.521 7.1225 1.9264 2.3249 10.3102 11.4285 3.732 2 8.8841 6.001 12.1064 9.543 2 7.311 5.7471 -2.0233 -0.5233 2.4712 -3.0233 0.0918 1.7086 -3.0233 -6.0233 -5.0233 -0.0233 -5.0233 -1.0233 -2.0233 2.8882 -2.0233 0.3427 -2.0233 -1.3893 6.3333 3.5927 4.6108 1.07 1.8131 1.4767 2.6791 -5.0233 -4.5233 -4.5233 -3.5233 -3.5233 0.9767 -3.0233 3.6972 4.4017 5.3152 5.4198 0.9095 2.3331 1.8144 3.161 -5.3333 -5.1433 -5.1433 -2.9033 -2.9033 1.5593 0.869 -2.9156 -3.6059 -0.0998 1.1422 -6.3333 -4.7133 4.3369 -5.6433 4.6756 5.8168 -1.7133 -2.5602 0.3427 8 8 8 8 6 6 5 5 5 6 6 5 6 8 8 20 20 21 21 22 23 24 25 26 27 28 29 30 34 35 33 34 33 36 5 6 31 20 8 9 11 32 7 35 36 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 9 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0733E03000000000000000000000000000120000000244000000000000000000000001E00100820000814F18007010803C007108840215650808000000002000800000800409310020080000E40000F17221700C1F070060000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-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 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 HSCJRCZFDFQWRP-JZMIEXBBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 566.055021 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C15H24N2O17P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 566.301784 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([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)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 292 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 566.055021 36 9 9 0 0 0 0 0 1 3