70693754 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 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 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 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30 5 6 7 13 15 17 14 37 16 38 18 15 19 20 20 21 22 23 43 19 28 23 28 57 58 15 16 31 32 17 33 18 34 35 36 21 39 23 24 27 40 25 41 42 26 44 45 29 46 47 48 49 50 51 30 52 53 54 55 56 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 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 1 14 3 15 16 31 1 1 15 2 8 14 32 1 1 16 4 14 17 33 1 1 17 2 16 18 34 1 1 22 10 24 27 40 3 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 10.2072 7.6726 5.1346 6.4164 9.3972 10.7936 9.6208 6.4103 6.4103 4.5981 4.5981 3.732 11.0172 6.1346 6.721 6.7238 7.6743 8.4843 5.4641 6.9939 5.4641 3.732 4.5981 3.732 2.866 2.866 2.866 3.732 2 2 5.8541 6.1085 6.1116 8.2262 8.8319 8.0391 4.8255 6.8321 7.6139 3.732 3.9441 4.3426 5.135 2.654 2.2554 3.0781 3.4766 3.176 2.3291 2.556 3.1951 1.788 1.3894 1.38 2 2.62 11.5832 10.9535 4.562 2.7975 3.3019 5.0598 3.9756 3.752 5.372 1.5396 -0.0698 -1.2651 1.7349 0.2349 5.1484 3.3002 2.4902 4.1082 3.7975 4.3839 1.2349 0.7349 0.2349 -1.7651 -0.2651 -2.7651 -3.2651 -4.2651 -1.2651 1.2349 -4.7651 -5.7651 3.8531 2.3942 4.2062 3.5151 4.8973 4.8154 3.8394 5.5198 0.7349 -1.1451 -3.3477 -2.6574 -1.5751 -2.6825 -3.3728 -4.8477 -4.1574 -0.7282 -0.9551 -1.802 1.5449 -4.1825 -4.8728 -5.7651 -6.3851 -5.7651 4.8952 5.7651 8 8 8 8 8 8 8 8 6 5 6 5 8 8 3 8 8 9 9 11 11 12 12 14 15 16 17 19 21 22 19 20 20 21 19 28 23 28 3 8 4 18 21 23 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001624000002C000000000000005801F800001E0010480000083CE1970607F0BFCC1600A0010661643080802D1110A00150A028541083580240C8401E44080F1002D30021F0B0020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(1-methylhexylamino)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)-5-[6-(heptan-2-ylamino)-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-(heptan-2-ylamino)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-(heptan-2-ylamino)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-(heptan-2-ylamino)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-(1-methylhexylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H28N6O6S/c1-3-4-5-6-10(2)22-15-12-16(20-8-19-15)23(9-21-12)17-14(25)13(24)11(29-17)7-28-30(18,26)27/h8-11,13-14,17,24-25H,3-7H2,1-2H3,(H2,18,26,27)(H,19,20,22)/t10?,11-,13-,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JOYFUXLTFYDYIQ-QIFOKDCASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.17910381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H28N6O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)NC1=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 CCCCCC(C)NC1=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 2021.05.07 444.17910381 30 5 4 1 0 0 0 0 1 -1