171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 9 10 15 9 13 18 12 13 11 19 20 13 21 22 8 9 12 10 11 14 16 17 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 20 21 22 4.269 6.0812 4.269 3.403 7.3704 2.5369 5.135 6.0812 5.135 6.6648 6.3919 4.269 3.403 7.2848 6.2738 6.3713 5.7781 4.269 7.563 7.7845 2 2.5369 1.5346 -1.2701 -1.4654 0.0346 1.4961 -1.4654 0.0346 0.3393 -0.9654 -0.4654 1.2899 0.5346 -0.9654 -0.4654 -1.8594 1.9095 1.3772 -2.0854 2.0854 1.0346 -1.1554 -2.0854 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 7 7 7 8 9 10 9 13 12 13 8 9 12 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C063A000000000000000000000000000000160000000200000000000000040018000001E00100000000C00C19A042DB092C99000A80213777400828029B5002001D9A12844D888205840CD81040188480002C041600400000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(aminomethyl)-2-azanyl-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-(aminomethyl)-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MEYMBLGOKYDGLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.08070993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C7H9N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=C(N1)NC(=NC2=O)N)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C2=C(N1)NC(=NC2=O)N)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.08070993 13 0 0 0 0 0 0 0 1 -1