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4.5981 5.7471 6.5873 9.136 2 7.1771 6.2471 9.136 7.8648 5.4912 4.0926 9.012 9.4683 3.8002 10.029 10.7951 9.4968 8.7022 8.3316 9.4653 9.5417 10.4152 11.4944 11.5114 4.4198 4.1928 5.0398 7.657 12.6826 8.6614 9.4584 4.7298 4.1928 7.657 9.272 9.6705 9.0599 14.62 14.4146 15.1329 14.6299 13.953 14.5635 11.3289 10.792 16.1589 15.5483 8.1939 7.657 16.811 10.4629 9.389 15.421 16.2186 19.8905 20.2506 20.4371 -5.4929 -6.1561 -2.9445 -0.4445 -2.9445 -0.4445 -3.4445 -2.4445 -4.9445 -5.8105 -4.9445 0.5555 -1.9445 -5.8105 -0.9766 1.4952 1.6689 0.3819 -3.2032 0.2082 6.1689 7.6689 -9.4789 -6.6765 1.6689 2.05 0.1368 1.3919 3.6689 -1.3239 5.1689 5.1689 6.1689 -2.6108 4.6689 8.1689 9.1689 -4.9395 -7.4975 -8.8865 -1.9445 -2.4445 -0.9445 -1.9445 -3.4445 -0.9445 -4.4445 -4.9445 -4.4445 -1.4445 -3.4445 -0.4445 0.5555 -5.8105 -2.9445 0.7292 1.0555 -0.0369 0.6488 0.9028 2.258 2.1689 0.7292 -0.2105 1.8425 3.1689 -0.9766 -0.3842 3.6689 4.6689 4.6689 3.1689 5.1689 -1.4975 4.6689 -2.4372 -0.7315 6.6689 5.1689 7.6689 -0.9051 -3.5505 -3.7242 8.1689 -4.6639 -5.9389 -6.2809 -6.4981 -7.7731 -6.9441 -8.7128 -2.7545 -0.3245 -1.6345 -2.8245 -0.3245 -5.0645 -5.0645 -1.9814 -1.1345 -0.9075 -2.8245 -0.3368 -1.0271 0.2455 -3.7545 -3.5271 -2.8368 -2.1345 -4.6345 -5.8105 1.2041 -4.6345 0.8655 -7.2135 -6.6765 -1.6345 1.9789 2.4649 0.0423 -0.3382 0.3202 2.8244 1.3118 -0.7931 2.0546 2.4251 1.6305 -0.578 -1.4515 -1.3751 1.3876 -1.7988 3.7058 2.8589 2.6319 5.4789 -0.9149 4.1939 4.1939 5.7889 4.8589 6.4789 6.0863 6.7765 8.2889 -2.1359 -1.5157 -1.0128 -0.2945 -3.6582 -4.1705 4.9789 4.0489 -3.6165 -3.1042 8.7889 7.8589 -6.5543 9.4789 9.4789 -6.6095 -6.8382 -6.9225 -9.4691 -8.4115 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 5 5 6 3 3 3 8 3 3 3 8 8 3 3 3 3 8 2 2 26 26 28 28 29 29 31 31 39 39 41 42 43 44 45 46 47 48 49 51 53 56 57 60 63 64 66 69 73 74 80 86 89 88 90 57 61 59 61 66 70 70 71 88 89 3 7 6 8 3 52 9 10 11 55 6 58 59 65 16 67 69 71 75 77 36 88 90 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00600000000000000000000000000162C400002C489000000000000001F800001E04100800000D7CF5DF07AFB996C99608AC039777740680F0ADF71AB80159B5F87C58937C1E68FDE9B745084FB602F761A1FE751C0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-oxo-butanoyl]amino]ethyl]-4,5-dihydrothiazol-4-yl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[2-[[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methyl-4-pyrimidinyl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-methyl-2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxopentyl]amino]-1,3-dioxobutyl]amino]ethyl]-4,5-dihydrothiazol-4-yl]-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-oxobutanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-aminocarbonyl-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azanyl-2-[3-azanyl-1-[[2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-oxidanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanylidene-butanoyl]amino]ethyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-keto-propyl)amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2S,3R,4R,5S)-4-carbamoyl-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-3-methyl-6-methylol-tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-keto-butanoyl]amino]ethyl]-2-thiazolin-4-yl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRBLKGHRWFGINE-UGWAGOLRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -10.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1325.47648482 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C51H75N17O21S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)(C)OC4C(C(C(C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@@]([C@H]([C@@H]([C@@H](O3)CO)O)O)(C)O[C@H]4[C@@H]([C@]([C@H](C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 702 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1325.47648482 91 19 9 10 0 0 0 0 1 -1