38258 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 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 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 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 23 23 24 24 27 27 19 20 23 42 24 43 21 22 25 26 18 22 24 17 21 23 18 26 30 17 25 31 20 22 32 19 21 33 25 27 40 26 27 41 19 28 20 29 36 37 34 35 38 39 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 10 12 19 28 3 1 18 9 11 20 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 41 42 43 7.5413 4.8479 11.8506 2.894 10.7571 2 7.3028 4.9849 3.7601 10.1185 5.5202 8.997 3.2601 9.0358 7.8381 6.6791 9.205 4.5691 8.5358 4.2601 10.014 2.9511 10.9845 3.7601 8.046 5.7281 6.887 8.6061 4.6661 5.9809 9.4578 2.8956 8.7837 3.9721 4.3707 11.3831 10.586 6.2674 6.8007 8.2988 7.1399 12.3875 2.894 -3.0052 4.5422 -2.7733 0.6943 -4.437 2.4731 -1.7486 0.8258 2.1943 -2.7733 2.4731 -1.3884 3.7331 -3.9758 -0.1013 1.1859 -2.3666 2.7821 -3.1097 3.7331 -3.7678 2.7821 -2.2733 1.1943 -1.0794 1.4949 0.2077 -2.2061 2.1697 2.8879 -0.9736 4.2347 -4.5422 0.6117 1.302 -1.7984 -1.7984 0.1861 -0.4062 0.3136 1.6008 -2.4633 0.0743 3 3 17 18 12 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E073FC00000000000000000000000000000162C00000000000000000000000000000001E00100800000000C18006010003C002000800011010000000000000000000808800008050000000201000000817220000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]carbamoylamino]methyl]urea IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-3-[[[[[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]amino]-oxomethyl]amino]methyl]urea IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]carbamoylamino]methyl]urea IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]-3-[[[3-(hydroxymethyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]carbamoylamino]methyl]urea IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-(2,5-diketo-3-methylol-imidazolidin-4-yl)-3-[[(2,5-diketo-3-methylol-imidazolidin-4-yl)carbamoylamino]methyl]urea InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZCTXEAQXZGPWFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 388.10911 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H16N8O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 388.29354 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 222 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 388.10911 27 2 0 2 0 0 0 0 1 120