9549213 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 41 42 43 44 45 46 47 48 49 53 16 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 17 18 18 18 19 19 19 21 21 22 22 23 24 25 26 27 28 28 25 16 21 23 28 24 28 12 15 16 13 14 36 16 17 15 26 20 26 20 48 49 12 13 29 30 31 32 33 34 18 19 35 17 20 37 38 39 40 41 42 22 25 23 43 24 27 27 44 45 46 47 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 41 42 43 44 45 46 47 48 49 5.2619 6.2619 9.2337 8.429 4.6783 3.9639 4.6783 2.866 2 2.866 4.3211 4.9889 4.6318 4.2746 3.732 5.2619 3.732 3.6067 5.2531 2.866 6.7619 7.7619 8.2619 7.7619 6.2619 2 6.7619 9.3368 3.9385 3.7742 5.3715 5.5359 5.0143 5.1787 4.6886 3.3572 3.1453 3.1927 4.0682 5.1252 5.8598 5.3809 8.0719 1.4631 6.4519 9.9432 9.5285 2.3291 3.403 3.0091 1.277 3.2183 4.6121 0.4723 -2.9173 2.0818 0.2771 1.777 3.277 -1.2225 -0.4782 -2.173 -3.8678 0.7771 1.277 1.777 -4.6121 -4.0741 2.277 2.1431 2.1431 3.0091 3.8751 3.0091 0.7771 3.8751 4.207 -0.7346 -1.5145 -0.9661 -0.1862 -2.6609 -1.881 -3.4064 -2.7895 -4.1981 -5.0736 -5.0262 -4.6807 -4.2019 -3.4674 1.6061 0.4671 4.4121 4.0783 4.7966 3.587 3.587 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 15 17 21 21 22 23 24 25 15 16 16 17 15 26 20 26 17 20 22 25 23 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 521 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004002000000000000000000000001624000003C400000000000005801FC00001E0430000000082CC3D70737FFBFCC1408A0012663640082D82D7138B001D8B82EDC989D6E22E4785AB4342A2CD013CEA8278040000000800004000040000100000800008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(propan-2-ylamino)propyl]-6-purinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]purin-9-yl]propyl-isopropyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SUPVGFZUWFMATN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.04914 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21IN6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 512.04914 28 0 0 0 0 0 0 0 1 -1