5284626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 11 8 16 9 10 14 7 11 8 10 9 11 10 17 18 8 9 12 13 15 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 7 3 8 9 12 3 1 8 1 4 7 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.269 4.269 6.0812 3.403 6.0812 2.5369 5.135 4.269 5.135 3.403 6.6648 5.225 5.0051 4.269 7.2848 3.732 2 2.5369 -1.655 1.345 -0.4597 -0.155 1.1497 1.345 -0.155 -0.655 0.845 0.845 0.345 -1.0002 -1.08 1.965 0.345 -1.965 1.035 1.965 3 3 7 8 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 268 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180638000400000000000000000000000000100000000200000000000000040000000001C04100000000828C54004810002C000042000022124000000010000000100003000008040000048001400000010020000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-5,6-dihydro-3H-purine-6-thiol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-5,6-dihydro-3H-purine-6-thiol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-5,6-dihydro-3H-purine-6-thiol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-azanyl-5,6-dihydro-3H-purine-6-thiol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-5,6-dihydro-3H-purine-6-thiol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C5H7N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1-2,4,11H,(H3,6,7,8,9,10) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 QODVPPGFYGRVGU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.042216 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H7N5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.20758 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=NC2C(N=C(NC2=N1)N)S SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=NC2C(N=C(NC2=N1)N)S Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 76.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 169.042216 11 2 0 2 0 0 0 0 1 7