73087 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 29 30 31 32 33 8 8 8 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 19 9 27 10 28 14 31 8 13 15 15 16 18 19 18 32 33 9 12 20 10 21 11 22 12 14 23 16 17 24 25 26 18 19 29 30 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 8 4 9 12 20 1 1 9 1 8 10 21 1 1 10 2 9 11 22 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 29 30 31 32 33 6.7485 6.7523 5.3548 4.6783 4.6783 2 2.866 4.9889 5.9405 5.9422 4.9917 4.4026 3.732 4.6844 5.2619 3.732 2.866 2.866 2 5.4266 6.4934 6.4942 3.7826 4.3035 4.1364 5.8819 7.3154 7.3182 2.866 1.4631 5.1642 2.3291 3.403 -0.2 1.9756 3.3934 -0.8687 -2.4782 -2.1734 -3.6734 0.0818 0.3892 1.3892 1.6999 0.8919 -1.1734 2.6514 -1.6734 -2.1734 -0.6734 -2.6734 -1.1734 -0.3573 0.6697 1.1068 0.8929 3.1407 2.3613 -1.6734 0.0512 1.7224 -0.0534 -0.8634 3.9834 -3.9834 -3.9834 8 8 8 8 8 8 6 5 5 8 8 8 8 4 4 5 5 6 6 8 9 10 13 13 16 17 13 15 15 16 18 19 4 1 2 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 378 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000000000000000000000000000001620000002C000000000000005801F800001E00100800000C3CE196063DF0B74C1200A0033667640082802D3112A009D8203874988B7CE2C0D9D19474086FC002D9D827D050030000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R)-5-(4-amino-1-imidazo[4,5-c]pyridinyl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,5<I>R</I>)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R)-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3-methylol-cyclopent-3-ene-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OMKHWTRUYNAGFG-IEBDPFPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.10659032 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 117 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 262.10659032 19 3 3 0 0 0 0 0 1 -1