587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 12 12 12 3 4 6 8 13 23 21 22 13 10 11 12 11 11 19 20 13 14 15 16 17 18 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 -1 1 11 7 9 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 7.7331 2.5369 8.5991 8.2331 3.403 7.2331 5.135 6.8671 6.001 4.269 6.001 5.135 3.403 3.8705 4.6675 5.755 5.135 4.515 5.4641 6.538 9.136 7.9231 2 -0.095 -0.095 -0.595 0.771 1.405 -0.961 0.405 0.405 -1.095 -0.095 -0.095 1.405 0.405 -0.5699 -0.5699 1.405 2.025 1.405 -1.405 -1.405 -0.285 1.308 0.215 1 8 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 271 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 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 00000371C0633802000000000000000000000000000000000000000000000000000000000000001E00108820000000C180040308034002102840009028800000000000000100008800008200000008200000000000021000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[amino(phosphonoimino)methyl]-methylamino]acetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[methyl-(N'-phosphonocarbamimidoyl)amino]ethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[methyl-(N'-phosphonoamidino)amino]acetic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DRBBFCLWYRJSJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 211.035807 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C4H10N3O5P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 211.113062 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN(CC(=O)O)C(=NP(=O)(O)O)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN(CC(=O)O)C(=NP(=O)(O)O)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 136 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 211.035807 13 0 0 0 1 0 1 0 1 3