5999 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 39 39 39 21 23 23 27 20 30 30 34 22 59 25 60 26 62 28 63 32 66 33 67 36 37 71 24 38 29 40 31 39 61 38 72 73 38 74 75 40 76 77 40 78 79 22 23 41 24 25 42 27 36 43 26 44 28 45 29 46 35 47 29 48 49 31 50 32 51 33 52 34 53 37 54 55 56 57 58 64 65 68 69 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 20 3 22 23 41 1 1 21 1 25 24 42 2 1 22 5 27 20 36 2 1 23 1 2 20 43 1 1 24 13 26 21 44 2 1 25 6 21 28 45 1 1 26 7 24 29 46 1 1 27 2 22 35 47 1 1 28 8 29 25 48 2 1 29 14 28 26 49 2 1 30 3 4 31 50 1 1 31 15 30 32 51 1 1 32 9 33 31 52 2 1 33 10 32 34 53 1 1 34 4 33 37 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 71 72 73 74 75 76 77 78 79 7.7611 6.501 6.001 4.269 4.6042 9.6632 9.1787 11.1495 4.269 2.5369 3.4978 2.5369 7.3453 10.7337 6.001 6.1863 7.6068 12.0209 12.381 6.001 8.5043 5.192 6.81 8.2963 9.4553 9.0395 5.501 10.1985 9.9906 5.135 5.135 4.269 3.403 3.403 4.9132 4.241 2.5369 7.1374 6.001 11.7118 6.5535 8.6332 6.907 7.8356 10.045 8.4921 5.7825 10.6592 9.8616 5.135 5.672 4.8059 3.403 3.403 5.4148 4.5488 4.4117 4.1121 4.8564 10.2529 6.538 9.7535 11.2784 1.9264 2.3249 3.732 2 5.381 6.001 6.621 2 6.0574 5.7256 7.2783 8.2265 12.6273 11.606 12.9874 12.1894 0.1228 1.3829 -1.156 -1.156 -0.3772 -0.4952 3.4295 0.843 -4.156 -3.156 0.0717 -0.156 2.0791 2.7993 -3.156 3.3662 3.9402 3.9583 2.2641 -0.156 0.7919 0.4318 0.4318 1.7701 0.4829 2.4392 1.3829 1.152 2.1302 -1.656 -2.656 -3.156 -2.656 -1.656 2.1919 0.7408 -1.156 3.0572 -4.156 3.0072 -0.4374 0.1855 -0.1806 1.3552 0.2913 2.7303 1.9353 1.5669 2.7366 -1.036 -2.346 -3.466 -3.276 -1.036 2.5563 2.6935 1.8275 1.3473 -0.9436 -0.6868 -2.846 3.6617 0.2366 -1.0483 -1.7386 -4.466 -2.846 -4.156 -4.776 -4.156 0.154 3.9727 2.9514 4.466 3.9618 4.0872 4.419 2.393 1.6744 5 6 5 6 5 5 6 5 6 5 6 6 5 6 5 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 3 1 5 1 13 6 7 35 8 14 3 15 9 10 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BBC00000000000000000000000000000120000000344000000000000000000000001E00100800000C7CF18007030802C0060028000810A40200000100000000008148000013101600C000274000073000170001F2700F0A0000000000000000028000140800A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2S,3S,4S,5R)-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3-(diaminomethylideneamino)-4-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UCSJYZPVAKXKNQ-APUVXCOVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.26566970 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H39N7O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)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)(C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 581.26566970 40 15 15 0 0 0 0 0 1 -1