10427712 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 34 35 36 37 38 39 40 8 8 7 7 7 7 7 7 6 6 6 6 6 6 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 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 21 22 22 23 23 24 25 20 39 21 40 9 13 10 14 14 26 19 26 19 35 36 26 37 38 10 11 12 15 17 16 18 14 19 20 27 21 28 22 29 23 30 24 25 24 31 25 32 33 34 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 2 1 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 29 30 31 32 33 34 35 36 37 38 39 40 2.5369 4.269 6.8671 6.8671 8.627 9.5331 8.6155 10.3972 6.001 6.001 5.135 5.135 7.7331 7.7331 4.269 5.135 5.135 4.269 8.627 3.403 4.269 4.269 3.403 3.403 3.403 9.5331 4.269 5.672 5.672 4.269 4.269 2.866 2.866 2.866 9.1488 8.075 10.9353 10.3948 2 3.732 -1.155 2.845 -1.655 0.345 0.3797 -1.1758 -2.6896 0.3692 -1.155 -0.155 -1.655 0.345 -1.155 -0.155 -1.155 1.345 -2.655 -0.155 -1.6897 -1.655 1.845 -3.155 0.345 -2.655 1.345 -0.1342 -0.535 1.655 -2.965 -0.775 -3.775 0.035 -2.965 1.655 -3.0058 -2.9934 0.0612 0.9891 -1.465 3.155 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 9 11 11 12 12 13 13 15 16 17 18 20 21 22 23 9 13 10 14 14 26 19 26 10 15 17 16 18 14 19 20 21 22 23 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 483 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371C07BB0000000000000000000000000000000000000003C7881000000000000B1FC00001E00100800000C0C819F0031F6BE481200A0032662640082802D2130A0099820265C98886EE2C2D9539474086CC013C8D827B0D0F30E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-diamino-7-(3-hydroxyphenyl)-6-pteridinyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-bis(azanyl)-7-(3-hydroxyphenyl)pteridin-6-yl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJIAQDJKSXQLIT-UHFFFAOYSA-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 2021.10.14 346.11782371 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H14N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 144 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.11782371 26 0 0 0 0 0 0 0 1 -1