6030 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 15 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 8 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 5 7 8 9 15 16 13 28 14 29 17 18 34 33 21 16 18 19 18 21 31 14 15 22 16 23 17 24 25 26 27 20 30 21 32 1 1 1 2 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 2 1 1 1 13 3 14 15 22 1 1 14 4 16 13 23 2 1 15 2 13 17 24 1 1 16 2 11 14 25 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 6.8909 5.0298 3.133 2.4608 6.3031 2.4888 7.4787 7.6999 6.0819 4.2208 4.2208 3.3548 3.7208 3.4118 4.7208 4.2208 5.3086 3.3548 5.0868 5.0868 4.2208 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 5.6238 2.8179 5.6238 7.6351 8.0953 -3.1217 -0.6571 -2.4172 -0.3481 -2.3126 0.9307 -3.9307 -2.5339 -3.7094 3.9307 0.9307 2.4307 -1.6082 -0.6571 -1.6082 -0.0693 -2.4172 1.4307 1.4307 2.4307 2.9307 -1.5112 -1.0955 -1.5112 0.2122 -2.689 -3.0132 -2.9836 -0.7629 1.1207 2.7407 2.7407 -1.9173 -3.8659 8 8 8 8 5 5 6 6 8 8 11 11 12 12 13 14 15 16 19 20 18 19 18 21 3 4 17 11 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0733C02000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 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]methyl dihydrogen 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]methyl dihydrogen 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]methyl dihydrogen 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]methyl dihydrogen 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]methyl dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DJJCXFVJDGTHFX-XVFCMESISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 324.035867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H13N2O9P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 324.181282 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)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)O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 166 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 324.035867 21 4 4 0 0 0 0 0 1 3