67109393 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 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 4 5 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 17 18 20 3 4 13 3 5 14 21 6 8 15 15 19 16 17 19 16 20 18 20 19 25 26 15 17 16 18 22 23 24 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 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 6.0812 7.3704 6.3919 6.6648 8.1074 6.0812 4.269 8.9705 3.403 9.3602 7.9625 2.5369 5.135 7.7755 5.135 8.7697 4.269 7.3719 3.403 8.9567 5.9778 4.269 6.7556 9.3228 2 2.5369 -0.6809 0.4759 0.2697 -1.4856 -0.1912 -2.2903 -2.4856 0.3021 -0.9856 2.0827 3.1056 -2.4856 -0.9856 1.3837 -1.9856 1.2757 -0.4856 2.2986 -1.9856 2.9976 0.7311 0.1344 2.3656 3.498 -2.1756 -3.1056 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 5 6 7 7 8 9 9 10 10 11 11 13 13 14 14 4 13 5 14 6 8 15 15 19 16 17 19 16 20 18 20 15 17 16 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718073C000000000000000000000000000000162C000002C580000000000005801FE00001C00180000000808C117042DF0BE4A1000A2011667640080842F1112A01570203874108048804048401404080800024000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-(1-triazolo[4,5-d]pyrimidinyl)triazolo[4,5-d]pyrimidine-1,5-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N-(triazolo[4,5-d]pyrimidin-1-yl)triazolo[4,5-d]pyrimidine-1,5-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-([1,2,3]triazolo[4,5-d]pyrimidin-1-yl)-[1,2,3]triazolo[4,5-d]pyrimidine-1,5-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-aminotriazolo[4,5-d]pyrimidin-1-yl)-(triazolo[4,5-d]pyrimidin-1-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H6N12/c9-8-11-2-5-7(13-8)15-17-20(5)18-19-4-1-10-3-12-6(4)14-16-19/h1-3,18H,(H2,9,11,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AFIKLPMCCAPOAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08383824 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H6N12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=NC=N1)N=NN2NN3C4=CN=C(N=C4N=N3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08383824 20 0 0 0 0 0 0 0 1 -1