4391746 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 8 8 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 18 18 19 20 21 8 11 10 12 9 13 27 14 20 31 13 21 17 20 17 21 9 10 22 23 24 25 26 12 15 16 14 17 18 28 19 29 19 30 32 33 34 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 8 1 9 10 22 3 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 4.666 4.666 7.2641 9.2054 8.1301 10.5992 9.8622 5.5321 6.3981 5.5321 3.8 3.8 8.1301 8.9962 2.9061 2.9061 9.8622 2 2 10.1941 8.9962 5.5321 5.9996 6.7966 6.1426 5.7441 7.2641 2.9132 2.9132 1.4643 8.7913 1.4643 10.5041 8.9962 -0.2673 1.7327 0.2327 1.2045 -1.2673 0.3998 -1.2673 0.2327 -0.2673 1.2327 0.2327 1.2327 -0.2673 0.2327 -0.302 1.7673 -0.2673 0.2119 1.2535 1.3075 -1.7673 -0.3873 -0.7423 -0.7423 1.125 1.8153 0.8527 -0.922 2.3873 -0.1002 1.666 1.5656 1.8445 -2.3873 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 8 11 11 12 13 14 15 16 18 14 20 13 21 17 20 17 21 9 12 15 16 14 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 358 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0000000000000000000000000000001600000003C488000000000005891FC00001E0010000000081CE1970635F6BEC99400A0012663640082882DB130A009D9A02EDC988F6E22C4795A973C2AAED013DAA8278040000000000000000040000000000000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7<I>H</I>-purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-7H-purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydro-1,4-benzodioxin-3-ylmethyl(7H-purin-6-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H13N5O2/c1-2-4-11-10(3-1)20-6-9(21-11)5-15-13-12-14(17-7-16-12)19-8-18-13/h1-4,7-9H,5-6H2,(H2,15,16,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEQSBMDPEZPFFR-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 2021.05.07 283.10692467 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=CC=CC=C2O1)CNC3=NC=NC4=C3NC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(OC2=CC=CC=C2O1)CNC3=NC=NC4=C3NC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.10692467 21 1 0 1 0 0 0 0 1 -1