70691673 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 50 51 52 53 54 55 56 57 58 59 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 28 30 31 5 6 7 13 14 17 15 55 16 56 23 14 27 30 18 29 53 28 30 27 31 29 31 58 59 15 32 16 33 17 34 23 35 19 20 36 21 37 38 22 39 40 24 41 42 25 43 44 45 46 26 47 48 26 49 50 51 52 28 29 54 57 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 14 2 8 15 32 1 1 15 3 14 16 33 1 1 16 4 15 17 34 1 1 17 2 16 23 35 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 50 51 52 53 54 55 56 57 58 59 10.8687 8.3341 5.7961 7.0779 10.0587 11.4551 10.2823 7.0718 5.2596 7.0718 5.2596 4.3936 11.6788 7.3825 6.7961 7.3853 8.3358 4.3936 3.6002 4.5241 2.6088 3.9153 9.1458 2 2.9239 2.1305 6.1256 6.1256 5.2596 7.6554 4.3936 6.77 6.5156 7.8245 8.8878 4.4341 4.0921 3.3629 4.9015 5.0969 2.6897 2.036 3.8344 4.4881 9.4934 8.7006 1.6226 1.4272 2.432 3.1611 1.5158 1.8933 5.7965 8.2754 5.487 7.4936 3.8566 12.2447 11.615 3.5196 1.7552 2.2596 4.0174 2.9333 2.7096 4.3297 0.4973 -2.3074 -1.1122 0.6926 -0.8074 4.106 1.4478 2.2579 3.0659 2.7552 -2.8074 -2.1987 -3.7989 -2.3292 -4.5922 3.3416 -3.1225 -4.7227 -4.114 0.1926 -0.8074 -1.3074 -0.3074 0.1926 1.3519 2.8108 3.5035 2.4728 -2.1888 -1.8212 -1.6259 -4.2908 -3.5616 -1.7145 -2.0919 -5.2069 -4.8295 3.855 3.773 -2.6307 -3.3598 -5.1002 -5.2956 -4.0331 -4.6868 -2.6174 -0.3074 2.7971 4.4775 0.5026 3.8529 4.7227 8 8 8 8 8 8 8 8 5 6 6 5 8 8 8 8 10 10 11 11 12 12 14 15 16 17 27 28 27 30 28 30 27 31 29 31 8 3 4 23 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001624000002C000000000018005801F800001E0010480000083CE1970605F0BFCC1600A0010661643080802D1110A00150A028541083580240C8401E44080F1002D30021F0B0820000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl sulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfamic acid [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sulfamic acid [(2R,3S,4R,5R)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H28N6O6S/c19-31(27,28)29-8-12-14(25)15(26)18(30-12)24-10-22-13-16(20-9-21-17(13)24)23-11-6-4-2-1-3-5-7-11/h9-12,14-15,18,25-26H,1-8H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AXXMQIAXSXJERT-SCFUHWHPSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.17910381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H28N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COS(=O)(=O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CCC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.17910381 31 4 4 0 0 0 0 0 1 -1