70681143 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 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 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 11 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 26 26 26 27 27 27 5 6 7 13 15 17 14 34 16 35 18 15 19 20 20 21 19 25 22 23 24 22 25 48 49 15 16 28 29 17 30 18 31 32 33 21 36 22 26 37 38 27 39 40 41 42 43 44 45 46 47 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 14 3 15 16 28 1 1 15 2 8 14 29 1 1 16 4 14 17 30 1 1 17 2 16 18 31 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 8.4752 5.9405 3.4026 4.6844 7.6651 9.0615 7.8888 4.6783 4.6783 2.866 2.866 2 9.2852 4.4026 4.9889 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 3.732 2 2 3.732 4.122 5.4266 5.4309 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.788 1.3894 4.3426 3.9441 1.4631 1.38 2 2.62 3.112 3.732 4.352 9.8512 9.2215 3.062 1.2975 1.8019 3.5598 2.4756 2.252 3.872 0.0396 -1.5698 0.2349 -2.7651 -1.2651 3.6484 1.8002 0.9902 2.6082 2.2975 2.8839 -0.2651 -0.7651 -1.2651 -1.7651 -3.2651 -3.2651 -0.2651 -4.2651 -4.2651 2.3531 0.551 3.0458 2.0151 3.3973 3.3154 2.3394 4.0198 -0.7651 -2.6825 -3.3728 -3.3728 -2.6825 0.0449 -4.2651 -4.8851 -4.2651 -4.2651 -4.8851 -4.2651 3.3952 4.2651 8 8 8 8 8 8 8 8 6 5 6 5 8 8 8 8 9 9 10 10 12 12 14 15 16 17 19 21 19 20 20 21 19 25 22 25 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 2021.05.07 601 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8004000000000000000000000000001624000002C000000000000005801F800001E0010480000081CE1970607F0BF0C1600A0010661643080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-(diethylamino)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-(diethylamino)-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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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/C14H22N6O6S/c1-3-19(4-2)12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(26-14)5-25-27(15,23)24/h6-8,10-11,14,21-22H,3-5H2,1-2H3,(H2,15,23,24)/t8-,10-,11-,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZORQSCSXTWTRD-IDTAVKCVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.13215362 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H22N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.43 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(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 CCN(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 2021.05.07 402.13215362 27 4 4 0 0 0 0 0 1 -1