65091 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 15 15 15 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 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 3 3 4 4 5 5 6 8 9 12 14 15 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 25 25 27 27 6 7 9 10 7 11 12 13 11 14 15 16 21 23 20 36 24 26 39 42 43 44 23 25 26 26 28 28 40 41 21 22 29 24 30 23 31 32 33 34 35 27 37 28 38 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 20 5 22 21 29 2 1 21 4 20 24 30 1 1 23 4 17 22 33 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 6.4021 7.9844 9.5668 4.5411 2.6443 5.8144 6.9899 2 7.2112 5.5931 8.979 8.089 7.8799 10.1545 10.3758 8.7577 3.732 2.866 3.732 3.232 4.232 2.923 3.732 4.8198 4.5981 2.866 4.5981 3.732 3.5135 4.8444 2.613 2.3566 4.2845 4.2626 4.9907 2.0277 5.135 5.135 7.1464 4.269 3.1951 7.5874 10.7711 10.311 -2.5722 -3.2767 -3.9812 -0.1076 -1.8677 -1.7632 -3.3812 1.4802 -1.9844 -3.16 -3.1721 -4.2712 -2.2821 -4.7902 -3.3934 -4.5689 1.4802 2.9802 4.4802 -1.0587 -1.0587 -0.1076 0.4802 -1.8677 1.9802 1.9802 2.9802 3.4802 -1.6111 -0.9617 0.4293 -0.3598 0.7616 -2.1395 -2.4637 -1.8029 1.6702 3.2902 -1.3678 4.7902 4.7902 -4.6356 -4.7254 -2.7768 8 8 8 8 5 6 6 8 8 17 17 18 18 20 21 23 25 27 25 26 26 28 5 24 17 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 823 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0733C03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 RGWHQCVHVJXOKC-SHYZEUOFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -5.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 466.989597 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H16N3O13P3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 467.156926 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 248 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 466.989597 28 3 3 0 0 0 0 0 1 3