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3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 142 142 145 145 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 175 178 179 180 181 182 183 184 185 186 188 190 191 192 193 195 196 197 208 213 214 216 217 218 219 220 221 222 223 224 225 226 227 238 239 240 245 247 249 250 251 252 253 254 255 256 257 258 259 269 272 273 277 279 281 219 228 220 229 221 230 222 231 223 232 224 233 225 234 226 235 227 237 238 241 240 242 245 246 247 248 273 274 277 278 228 260 229 261 230 262 231 263 232 264 233 265 234 266 235 267 237 268 241 270 242 271 246 275 248 276 274 280 278 282 40 44 41 42 43 45 46 47 49 198 199 200 201 202 204 203 207 205 50 52 210 209 103 104 105 106 107 108 109 110 111 112 113 53 212 65 211 114 115 69 243 116 244 84 249 250 251 252 253 254 255 256 257 258 117 259 269 272 260 261 262 263 264 265 266 267 268 270 271 275 276 279 281 280 282 -14 Compound Canonicalized 5 2010.01.29 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 12600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 88 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 17 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 86 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C135H181N45O74P14S14/c136-91-1-16-166(121(183)151-91)106-31-61(182)77(227-106)47-212-255(198,269)242-63-33-108(168-18-3-93(138)153-123(168)185)229-79(63)49-214-257(200,271)244-65-35-110(170-20-5-95(140)155-125(170)187)231-81(65)51-216-259(202,273)246-67-37-112(172-22-7-97(142)157-127(172)189)233-83(67)53-218-261(204,275)248-69-39-114(174-24-9-99(144)159-129(174)191)235-85(69)55-220-263(206,277)250-71-41-116(176-26-11-101(146)161-131(176)193)237-87(71)57-222-265(208,279)252-73-43-118(178-28-13-103(148)163-133(178)195)239-89(73)59-224-267(210,281)254-75-45-120(180-30-15-105(150)165-135(180)197)240-90(75)60-225-268(211,282)253-74-44-119(179-29-14-104(149)164-134(179)196)238-88(74)58-223-266(209,280)251-72-42-117(177-27-12-102(147)162-132(177)194)236-86(72)56-221-264(207,278)249-70-40-115(175-25-10-100(145)160-130(175)192)234-84(70)54-219-262(205,276)247-68-38-113(173-23-8-98(143)158-128(173)190)232-82(68)52-217-260(203,274)245-66-36-111(171-21-6-96(141)156-126(171)188)230-80(66)50-215-258(201,272)243-64-34-109(169-19-4-94(139)154-124(169)186)228-78(64)48-213-256(199,270)241-62-32-107(226-76(62)46-181)167-17-2-92(137)152-122(167)184/h1-30,61-90,106-120,181-182H,31-60H2,(H,198,269)(H,199,270)(H,200,271)(H,201,272)(H,202,273)(H,203,274)(H,204,275)(H,205,276)(H,206,277)(H,207,278)(H,208,279)(H,209,280)(H,210,281)(H,211,282)(H2,136,151,183)(H2,137,152,184)(H2,138,153,185)(H2,139,154,186)(H2,140,155,187)(H2,141,156,188)(H2,142,157,189)(H2,143,158,190)(H2,144,159,191)(H2,145,160,192)(H2,146,161,193)(H2,147,162,194)(H2,148,163,195)(H2,149,164,196)(H2,150,165,197)/p-14 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 FOWIZQXWEYJCQR-UHFFFAOYSA-A Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -12.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 4484.313804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C135H167N45O74P14S14-14 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 4486.570248 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=O)(OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7CC(OC7COP(=S)([O-])OC8CC(OC8COP(=S)([O-])OC9CC(OC9COP(=O)(OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1COP(=S)([O-])OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)[S-])N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 2050 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 4483.310449 282 45 0 45 0 0 0 0 1 1001