447196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 14 14 13 23 11 13 15 9 11 12 10 20 21 11 15 22 10 16 17 13 18 14 19 15 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 7 9 13 18 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 5.4641 5.4641 2 3.732 3.732 3.732 5.4641 2.866 3.732 4.5981 2.866 4.5981 4.5981 4.5981 3.732 3.1215 3.52 5.135 5.135 6.001 5.4641 2.3291 5.4641 2.31 -2.69 0.31 -2.69 3.31 0.31 -0.69 1.81 -0.69 -1.19 0.81 0.81 -2.19 1.81 2.31 -0.5823 -1.2726 -1.5 0.5 -1 -0.07 2.12 -3.31 8 8 8 8 6 8 8 6 6 8 8 10 12 14 11 12 11 15 7 14 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0633800000200000000000000000000000000000000200000000000000000000000001E00300800000828C38004010803C00200880001D658008000000000000000818800408240080000001440000A17220000C00000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-3-(5-iodo-2,4-dioxo-pyrimidin-1-yl)propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-3-(5-iodo-2,4-dioxo-1-pyrimidinyl)propanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-3-(5-iodo-2,4-dioxopyrimidin-1-yl)propanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-azanyl-3-[5-iodanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-3-(5-iodo-2,4-diketo-pyrimidin-1-yl)propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 AXXYLTBQIQBTES-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 324.955954 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H8IN3O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 325.06059 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)I SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 113 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 324.955954 15 1 1 0 0 0 0 0 1 3