70695874 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 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 29 29 29 30 30 30 5 6 7 13 16 17 14 37 15 38 18 16 19 20 20 21 19 28 22 25 46 22 28 54 55 15 16 31 17 32 33 18 34 35 36 21 39 22 24 25 40 41 26 42 43 44 45 27 47 48 29 49 50 51 30 52 53 56 57 58 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 16 15 31 2 1 15 4 14 17 32 1 1 16 2 8 14 33 1 1 17 2 15 18 34 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 11.0732 8.5386 6.0006 7.2824 10.2632 11.6596 10.4869 7.2764 7.2764 5.4641 5.4641 4.5981 11.8833 7.0006 7.5898 7.587 8.5403 9.3504 6.3301 7.86 6.3301 5.4641 4.5981 3.732 4.5981 3.732 2.866 4.5981 2.866 2 6.7201 6.9776 6.9745 9.0923 9.698 8.9051 5.6916 7.6981 8.48 4.8101 5.2087 3.52 3.1215 4.386 3.9875 6.001 3.9441 4.3426 2.654 2.2554 4.0611 3.0781 3.4766 12.4492 11.8195 1.69 1.4631 2.31 4.812 3.0475 3.5519 5.3098 4.2256 4.002 5.622 1.7896 0.1802 1.9849 -1.0151 0.4849 5.3984 3.5502 4.3582 2.7402 4.0475 4.6339 1.4849 0.9849 0.4849 -0.0151 -2.5151 -3.0151 -1.5151 -4.0151 -4.5151 1.4849 -5.5151 -6.0151 4.1031 4.4562 2.6442 3.7651 5.1473 5.0654 4.0894 5.7698 0.9849 -3.0977 -2.4074 -2.4325 -3.1228 -0.9325 -1.6228 -1.3251 -4.5977 -3.9074 -3.9325 -4.6228 1.7949 -6.0977 -5.4074 5.1452 6.0151 -5.4782 -6.3251 -6.552 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 9 9 10 10 12 12 14 15 16 17 19 21 19 20 20 21 19 28 22 28 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 2021.05.07 637 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001624000002C000000000000005801F800001E0010480000081CE1970607F0BFCC1600A0010661643080802D1110A00150A028541083580240C8401E44080F1002D30021F0B0020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[6-(heptylamino)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-(heptylamino)-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-(heptylamino)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-(heptylamino)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-(heptylamino)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-(heptylamino)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/C17H28N6O6S/c1-2-3-4-5-6-7-19-15-12-16(21-9-20-15)23(10-22-12)17-14(25)13(24)11(29-17)8-28-30(18,26)27/h9-11,13-14,17,24-25H,2-8H2,1H3,(H2,18,26,27)(H,19,20,21)/t11-,13-,14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUNBYYXZRQCINK-LSCFUAHRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 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 CCCCCCCNC1=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 CCCCCCCNC1=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 4 4 0 0 0 0 0 1 -1