70687498 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 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 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 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 23 23 23 24 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 5 6 7 13 15 17 14 36 16 37 18 15 19 20 20 21 22 23 24 19 26 22 26 54 55 15 16 30 31 17 32 18 33 34 35 21 38 22 25 39 40 28 41 42 27 43 44 45 29 46 47 48 49 50 51 52 53 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 3 15 16 30 1 1 15 2 8 14 31 1 1 16 4 14 17 32 1 1 17 2 16 18 33 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 9.3412 6.8066 4.2686 5.5504 8.5312 9.9276 8.7548 5.5443 5.5443 3.732 3.732 2.866 10.1512 5.2686 5.855 5.8578 6.8083 7.6183 4.5981 6.1279 4.5981 3.732 2.866 4.5981 2.866 2.866 2 4.5981 2 4.9861 6.2926 5.2456 7.3602 7.9659 7.1731 3.9595 5.966 6.7479 2.654 2.2554 5.2087 4.8101 3.0781 3.4766 2.3291 1.788 1.3894 3.9781 4.5981 5.2181 1.38 2 2.62 10.7172 10.0875 3.812 2.0475 2.5519 4.3098 3.2256 3.002 4.622 0.7896 -0.8198 -2.0151 0.9849 -0.5151 4.3984 2.5502 1.7402 3.3582 3.0475 3.6339 0.4849 -0.0151 -0.5151 -1.0151 -2.5151 -2.5151 -3.5151 0.4849 -4.0151 -3.5151 -5.0151 1.9983 1.301 3.4562 2.7651 4.1473 4.0654 3.0894 4.7698 -0.0151 -1.9325 -2.6228 -2.6228 -1.9325 -4.0977 -3.4074 0.7949 -3.4325 -4.1228 -3.5151 -4.1351 -3.5151 -5.0151 -5.6351 -5.0151 4.1452 5.0151 8 8 8 8 8 8 8 8 6 5 6 5 8 8 8 8 9 9 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 26 22 26 3 8 4 18 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001624000002C000000000000005801F800001E0010480000081CE1970607F0BF0C1600A0010661643080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-[butyl(ethyl)amino]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-[butyl(ethyl)amino]-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-[butyl(ethyl)amino]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-[butyl(ethyl)amino]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-[butyl(ethyl)amino]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-[butyl(ethyl)amino]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/C16H26N6O6S/c1-3-5-6-21(4-2)14-11-15(19-8-18-14)22(9-20-11)16-13(24)12(23)10(28-16)7-27-29(17,25)26/h8-10,12-13,16,23-24H,3-7H2,1-2H3,(H2,17,25,26)/t10-,12-,13-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCCDIVXFIOVAPB-XNIJJKJLSA-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 2021.05.07 430.16345374 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H26N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COS(=O)(=O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN(CC)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 174 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.16345374 29 4 4 0 0 0 0 0 1 -1