62389 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 7 7 7 7 7 6 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 11 11 12 12 13 14 14 15 15 16 17 6 8 20 7 13 21 8 16 10 13 10 16 9 18 19 8 10 11 12 14 22 15 23 24 17 25 17 26 27 28 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 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 20 21 22 23 24 25 26 27 28 3.732 5.5443 2.866 5.5443 3.732 2.866 4.5981 3.732 2.866 4.5981 3.732 2 6.1279 3.732 2 2.866 2.866 2.2554 2.654 4.269 5.7369 4.269 1.4631 6.7479 4.269 1.4631 2.3291 2.866 -0.25 -1.4453 -1.75 -3.0547 -3.25 0.25 -1.75 -1.25 1.25 -2.75 1.75 1.75 -2.25 2.75 2.75 -2.75 3.25 0.3577 -0.3326 0.06 -0.8559 1.44 1.44 -2.25 3.06 3.06 -3.06 3.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 7 9 9 11 12 14 15 7 13 8 16 10 13 10 16 8 10 11 12 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 241 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000000000000000000000000000001600000003C400000000000005801FC00001C00100000000C08C11F0435F0BEC99000A0032663640082802DB110A009D9A0285498886822C0D951942408688002C888271080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-7H-purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)-7H-purin-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-7<I>H</I>-purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-7H-purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(phenylmethyl)-7H-purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl(7H-purin-6-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NWBJYWHLCVSVIJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.10144537 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H11N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 225.10144537 17 0 0 0 0 0 0 0 1 -1