1188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 9 10 8 10 12 7 11 13 9 10 14 8 11 8 9 15 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3.732 2 3.732 5.5443 2.866 5.5443 4.5981 4.5981 3.732 2.866 6.1279 3.732 5.7369 2.3291 6.7479 1.81 -1.19 -1.19 0.6147 0.31 -0.9947 0.31 -0.69 0.81 -0.69 -0.19 -1.81 1.204 0.62 -0.19 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 7 8 10 7 11 9 10 8 11 8 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 000003718063B0000000000000000000000000000001600000002C0000000000000058018000001E0010000000080801960405B016C99000A8010771740080802D9710A0015181A854408048084048201400880805224000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3,7-dihydropurine-2,6-dione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3,7-dihydropurine-2,6-dione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3,7-dihydropurine-2,6-dione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3,7-dihydropurine-2,6-dione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 xanthine InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 LRFVTYWOQMYALW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 152.033425 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C5H4N4O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 152.11086 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=NC2=C(N1)C(=O)NC(=O)N2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=NC2=C(N1)C(=O)NC(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 86.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 152.033425 11 0 0 0 0 0 0 0 1 26