70689550 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 16 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 24 24 24 5 6 7 13 16 17 14 31 15 32 18 16 19 20 20 21 19 23 22 23 22 24 35 36 37 15 16 25 17 26 27 18 28 29 30 21 33 22 34 38 39 40 1 2 2 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 1 1 2 1 1 1 1 14 3 16 15 25 2 1 15 4 14 17 26 1 1 16 2 8 14 27 1 1 17 2 15 18 28 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 8.4752 5.9405 3.4026 4.6844 7.6651 9.0615 7.8888 4.6783 4.6783 2.866 2 2.866 9.2852 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 2 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 3.403 9.8512 9.2215 1.69 1.4631 2.31 2.562 0.7975 1.3019 3.0598 1.9756 1.752 3.372 -0.4604 -2.0698 -0.2651 -1.7651 -3.2651 3.1484 1.3002 2.1082 0.4902 1.7975 2.3839 -0.7651 -1.2651 -1.7651 -2.2651 -0.7651 -3.7651 1.8531 2.5458 0.051 1.5151 2.8973 2.8154 1.8394 3.5198 -1.2651 -0.4551 -3.5751 2.8952 3.7651 -3.2282 -4.0751 -4.302 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 9 9 10 10 11 11 14 15 16 17 19 21 19 20 20 21 19 23 22 23 3 4 8 18 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 546 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8004000000000000000000000000001624000002C000000000000005801F800001E0010480000081CE1970607F0BFCC1600A0010661643080802D1110A00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]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)-3,4-dihydroxy-5-[6-(methylamino)-9-purinyl]-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>)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-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-(methylamino)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)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16N6O6S/c1-13-9-6-10(15-3-14-9)17(4-16-6)11-8(19)7(18)5(23-11)2-22-24(12,20)21/h3-5,7-8,11,18-19H,2H2,1H3,(H2,12,20,21)(H,13,14,15)/t5-,7-,8-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MOVRQDIMMFFGCZ-IOSLPCCCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.08520342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COS(=O)(=O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=C2C(=NC=N1)N(C=N2)[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 2021.05.07 183 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.08520342 24 4 4 0 0 0 0 0 1 -1