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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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03F80000000000000000000000000122448912204081020000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108110020080000E4000071602030000B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-phosphinothioyl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-sulfidophosphoryl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-3-oxolanyl]oxy-oxidophosphinothioyl]oxymethyl]-4-hydroxy-2-oxolanyl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfidophosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[5-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanidyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-oxidanidyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[5-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-[[[5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-sulfido-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-oxido-thiophosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-2-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 1.0.6 InChI iupac.org 2021.05.07 FOWIZQXWEYJCQR-UHFFFAOYSA-A Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -12.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4484.3138116 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C135H167N45O74P14S14-14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4487 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2050 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 4483.3104567 282 45 0 45 0 0 0 0 1 -1