290 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 15 15 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 2 2 2 2 3 3 4 4 5 5 6 7 9 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 24 24 6 8 9 10 8 11 12 13 19 20 17 32 18 33 21 23 36 39 40 20 22 23 23 25 25 37 38 18 19 26 20 27 21 28 29 30 31 24 34 25 35 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 17 4 18 19 26 3 1 18 5 17 20 27 3 1 19 3 17 21 28 3 1 20 3 14 18 29 3 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 6.8909 8.4732 5.0298 3.133 2.4608 6.3031 2.4888 7.4787 7.6999 6.0819 9.4677 8.5778 8.3687 4.2208 3.3548 4.2208 3.7208 3.4118 4.7208 4.2208 5.3086 5.0868 3.3548 5.0868 4.2208 2.8813 2.8108 5.5604 3.4635 4.7514 5.4795 3.3852 2 5.6238 5.6238 7.6351 4.7578 3.6839 9.8322 8.0762 -2.6495 -3.3539 -0.1849 -1.945 0.1241 -1.8404 1.4029 -3.4585 -2.0617 -3.2372 -3.2494 -4.3485 -2.3594 1.4029 2.9029 4.4029 -1.136 -0.1849 -1.136 0.4029 -1.945 1.9029 1.9029 2.9029 3.4029 -1.003 -0.7859 -1.003 0.7888 -2.2168 -2.541 -2.5114 -0.2907 1.5929 3.2129 -1.4451 4.7129 4.7129 -3.751 -4.7129 8 8 8 8 3 3 3 3 8 8 14 14 15 15 17 18 19 20 22 24 22 23 23 25 26 27 28 29 24 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0733C03000000000000000000000000000120000000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ZWIADYZPOWUWEW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -4.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 403.018182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H15N3O11P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 403.176424 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 222 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 403.018182 25 4 0 4 0 0 0 0 1 3