3032391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 11 11 11 12 8 8 10 11 7 12 13 9 10 9 12 10 18 19 8 9 14 15 16 17 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 4.269 3.403 6.0812 4.269 6.0812 2.5369 5.135 4.269 5.135 3.403 2.5369 6.6648 6.2738 2.8469 2 2.2269 7.2848 2.5369 2 1.81 0.31 0.6147 -1.19 -0.9947 -1.19 0.31 0.81 -0.69 -0.69 0.81 -0.19 1.204 1.3469 1.12 0.2731 -0.19 -1.81 -0.88 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 7 8 10 7 12 9 10 9 12 8 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 250 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 2 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 0000037180638000400000000000000000000000000160000000200000000000000040018000001C0410000000080801560407B017C99000A4010661640080802D9110A80151802854008048004048001400080800024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-1-methyl-7H-purine-6-thione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-1-methyl-7H-purine-6-thione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-1-methyl-7H-purine-6-thione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-azanyl-1-methyl-7H-purine-6-thione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-1-methyl-7H-purine-6-thione InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 FBUTXZSKZCQABC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 181.042216 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C6H7N5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 181.21828 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CN1C(=S)C2=C(N=CN2)N=C1N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CN1C(=S)C2=C(N=CN2)N=C1N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 102 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 181.042216 12 0 0 0 0 0 0 0 1 12