162736 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 59 60 61 62 63 64 65 66 67 68 69 70 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 12 -1 13 -1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 12 13 14 15 20 26 21 27 26 32 23 57 27 34 29 64 30 65 31 66 33 67 36 70 22 52 53 24 55 56 28 60 61 35 68 69 21 22 37 23 38 25 39 24 40 25 41 42 43 28 44 30 45 29 46 31 47 33 48 32 49 35 50 34 51 36 54 58 59 62 63 1 1 2 2 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 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 1 1 1 20 2 21 22 37 1 1 21 3 20 23 38 1 1 22 16 25 20 39 2 1 23 5 24 21 40 2 1 24 17 23 25 41 1 1 26 2 4 28 44 1 1 27 3 30 6 45 2 1 28 18 26 29 46 1 1 29 7 31 28 47 2 1 30 8 27 33 48 1 1 31 9 29 32 49 1 1 32 4 31 35 50 1 1 33 10 30 34 51 1 1 34 6 33 36 54 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 59 60 61 62 63 64 65 66 67 68 69 70 5.2543 4.31 6.042 2.81 7.7741 7.8216 1.31 6.2695 0.31 8.3975 9.892 6.1203 4.3883 4.7543 5.7543 4.676 7.7741 3.31 1.81 5.176 6.042 5.176 6.9081 6.9081 6.042 3.31 6.9081 2.81 1.81 7.0126 1.31 1.81 7.9908 8.4908 1.31 9.4853 4.6391 6.579 4.5772 6.9081 6.9081 5.6435 6.4406 3.62 6.3881 3.43 1.19 6.4338 1 2.12 7.6006 4.986 4.056 8.7129 7.7741 8.311 8.311 0.8351 0.8351 3 3.93 10.0869 9.442 0.69 6.3984 0 9.0141 1.5001 2.4301 10.5086 0.866 6.8671 7.8671 6.0011 6.8671 7.9604 8.5993 10.0308 6.8672 10.4831 7.6855 1.366 0.366 1.732 0 4.5011 4.8671 8.5992 4.269 6.3671 6.8671 5.3671 6.3671 5.3671 4.8671 6.8672 8.3671 7.7332 7.7332 9.3616 6.8672 6.0011 9.5696 8.7035 5.135 8.599 6.0571 7.1771 5.5276 6.9871 4.7471 4.3922 4.3922 7.4041 8.7048 7.7332 7.7332 9.1395 7.4041 5.4642 10.0514 3.9642 4.5012 8.1247 4.2471 5.1771 6.5571 5.5336 4.7365 9.1361 8.5992 8.749 9.2175 8.5993 10.6372 6.3302 10.5479 3.7321 4.269 7.6206 5 6 6 5 6 5 5 5 6 6 5 6 6 5 20 21 22 23 24 26 27 28 29 30 31 32 33 34 2 3 16 5 17 2 3 18 7 8 9 35 10 36 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 10 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F07BBC00400000000000000000000000000120000000344000000000000000000000001E0010080000083CF1800700080040060000000000003000000000000000008000000013100200C000234000071000070001F0700D000000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;sulfate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol;sulfate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol;sulfate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol;sulfate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C17H34N4O10.H2O4S/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17;1-5(2,3)4/h4-17,22-27H,1-3,18-21H2;(H2,1,2,3,4)/p-2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+;/m1./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 RTCDDYYZMGGHOE-YMSVYGIHSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 550.179223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C17H34N4O14S-2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 550.53526 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)O)O)O)N.[O-]S(=O)(=O)[O-] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N.[O-]S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 351 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 550.179223 36 14 14 0 0 0 0 0 2 1