6537489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 10 11 9 18 19 7 10 14 8 10 8 11 9 11 16 8 9 12 13 15 17 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 3 8 9 12 3 1 8 4 5 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 19 1.403 2.2094 3.2152 3.2152 1.403 0.5369 2.269 2.269 1.403 3.7988 0.5369 2.3346 2.3346 3.4078 4.4188 0 0 2.7463 1.6725 3.1165 5.1122 1.9212 0.3118 0.1165 1.6165 1.6165 0.6165 2.1165 1.1165 0.6165 2.233 0 2.5106 1.1165 1.9265 0.3065 5.4222 5.4222 3 3 7 8 9 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C063A000400000000000000000000000000100000000200000000000000040000000001C04100800000828C14004010002C000002400000124000000010000090100800800000040000048001400000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4,5,7-tetrahydropurine-6-thione;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-4H,(H,6,7)(H,8,9,10);1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IFEFZCPXSZSSQI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.04188206 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2C(N1)C(=S)NC=N2.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=NC2C(N1)C(=S)NC=N2.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 172.04188206 11 2 0 2 0 0 0 0 2 -1