73000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 8 11 11 12 10 7 9 13 9 10 7 11 8 12 9 16 17 8 10 12 14 15 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.269 4.269 3.403 6.029 6.029 2.5369 5.135 5.135 3.403 4.269 6.935 6.935 4.269 7.4708 7.4708 2 2.5369 1.81 -1.19 0.31 -1.2247 0.8447 -1.19 -0.69 0.31 -0.69 0.81 -0.7108 0.3308 -1.81 -1.0229 0.6429 -0.88 -1.81 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 7 8 11 7 9 9 10 7 11 8 12 8 10 12 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 238 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 000003718063A0000000000000000000000000000000000000002C4000000000000000818000001E00100000000808C196042DB012C81000A8011777740080802D171220095001B87440804048404820140080080002C000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1H-pteridin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1H-pteridin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1<I>H</I>-pteridin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1H-pteridin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-1H-pteridin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1H-pteridin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HNXQXTQTPAJEJL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.04940980 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H5N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CN=C2C(=N1)C(=O)N=C(N2)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CN=C2C(=N1)C(=O)N=C(N2)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 163.04940980 12 0 0 0 0 0 0 0 1 -1