439445 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 36 37 37 38 38 38 39 39 40 40 41 41 44 44 44 7 14 15 16 26 27 27 28 24 34 25 64 34 40 31 30 65 32 66 35 70 37 71 39 72 41 76 81 82 29 42 33 43 36 44 67 42 77 78 42 79 80 43 83 84 43 85 86 25 27 45 28 35 29 30 46 47 38 48 32 49 31 50 33 51 33 52 53 36 54 55 56 37 57 39 58 59 60 61 40 62 41 63 68 69 73 74 75 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 1 1 1 1 2 1 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 24 4 27 25 45 2 1 25 5 24 28 35 1 1 26 2 30 29 46 2 1 27 2 24 3 47 2 1 28 3 38 25 48 2 1 29 17 32 26 49 2 1 30 8 26 31 50 1 1 31 7 33 30 51 2 1 32 9 29 33 52 1 1 33 18 31 32 53 1 1 34 4 36 6 54 2 1 36 19 37 34 57 2 1 37 11 36 39 58 1 1 39 12 40 37 62 2 1 40 6 41 39 63 2 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 4.986 7.5841 6.7751 9.3442 9.0352 9.8794 5.852 7.5841 4.12 7.2181 12.7326 12.3167 9.4636 4.12 5.486 4.486 5.852 4.12 11.2463 4.986 3.986 2.62 2.62 8.3931 8.0841 6.7181 7.5841 7.0841 5.852 6.7181 5.852 4.986 4.986 10.0873 8.0841 11.0384 11.7815 6.4963 11.5736 10.6225 10.4146 4.986 3.12 12.1973 8.4901 6.7181 8.1365 6.4717 6.389 6.7181 6.389 4.986 4.986 10.2162 8.2962 8.6947 11.628 12.2423 5.9947 6.1319 6.9979 11.4447 10.0329 9.4959 7.5841 3.5831 10.7855 10.5009 11.0343 7.2181 13.1933 12.1878 12.3889 12.787 12.0057 9.3347 4.4491 5.523 3.676 3.676 4.12 6.106 2 2.93 2 2.93 3.9344 0.4344 -1.1534 -0.8444 -2.4135 -2.4916 3.4344 2.4344 0.4344 -3.6044 -1.5646 -3.5209 -4.4479 4.4344 4.8004 3.0684 -0.5656 2.4344 -0.2263 -2.0656 -1.0656 3.3005 1.5683 -1.1534 -2.1044 0.9344 -0.5656 -2.1044 0.4344 1.9344 2.4344 0.9344 1.9344 -1.5135 -3.1044 -1.2045 -1.8736 -2.9135 -2.8518 -3.1608 -4.1389 -1.0656 2.4344 0.0827 -0.541 0.3144 -0.2841 -2.0075 0.1244 2.5544 2.7444 0.3144 2.5544 -0.9071 -3.687 -2.9968 -1.0129 -2.2885 -2.549 -3.415 -3.2779 -3.4582 -3.3524 -1.9986 3.0544 0.7444 0.1885 -4.7529 -4.1606 -4.2244 -1.9795 -4.1274 -0.507 0.2743 0.6723 -5.0544 -2.3756 -2.3756 -1.6025 -0.5287 5.0544 4.8004 3.3005 3.8374 1.5684 1.0314 6 6 6 5 6 5 5 6 6 5 5 5 6 5 6 24 25 26 27 28 29 30 31 32 33 34 36 37 39 40 4 5 2 2 38 17 8 7 9 18 4 19 11 12 41 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 14 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07BBC02000000000000000000000000000120000000344000000000000000000000001E00100820000C7CF18007030802C0071020400000248000000100000000008008000013100200C000274000071000170001F0700F0A0000000000000000028000140800A000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(1S,2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]oxy-2,4-diguanidino-3,6-dihydroxy-cyclohexyl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[[(2R,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxolanyl]oxy]-3,6-dihydroxycyclohexyl] dihydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneamino)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(1S,2R,3S,4S,5R,6S)-2,4-bis[bis(azanyl)methylideneamino]-5-[(2R,3R,4R,5S)-4-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-3,6-bis(oxidanyl)cyclohexyl] dihydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 [(1S,2R,3S,4S,5R,6S)-5-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methyl-4-methylol-tetrahydrofuran-2-yl]oxy-2,4-diguanidino-3,6-dihydroxy-cyclohexyl] dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 DCRWHJGCOKPJBN-TWBNDLJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -11.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 663.24765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H42N7O15P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 663.569842 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1C(C(C(O1)OC2C(C(C(C(C2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(CO)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 386 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 663.24765 44 15 15 0 0 0 0 0 1 4