70452145 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 35 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 21 22 24 17 6 7 8 9 17 18 15 30 16 31 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 19 27 28 29 22 32 23 33 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 15 4 17 16 25 2 1 16 5 15 18 26 1 1 17 1 10 3 15 2 1 18 3 16 19 27 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 6.0745 2.808 4.316 6.8557 5.58 3.616 2 3.3972 2.2188 4.9559 4.9559 3.1436 2.2776 3.1436 5.8557 5.2693 5.2665 4.3178 3.5098 4.0096 5.5395 4.0096 3.1436 2.2776 6.1382 4.8317 3.7648 2.9141 3.237 7.1666 6.1867 6.1595 1.7407 2.6067 3.6806 2.0659 3.146 -0.9857 3.0869 -0.0858 0.4098 2.1721 2.4977 3.6761 3.8949 2.2789 -1.347 -2.9565 -1.1517 -2.6517 -4.1517 0.4115 1.2216 -0.3965 0.9142 1.5034 -1.6517 -2.1517 -2.6517 -3.1517 -1.6517 0.9635 1.6607 0.6337 1.6753 0.9466 0.9462 2.2999 -2.1517 -1.3417 -4.4617 -4.4617 4.2926 4.4617 8 8 8 8 8 8 8 8 5 5 5 6 8 8 10 10 11 11 12 12 13 13 15 16 17 18 20 22 20 21 21 22 20 24 23 24 4 5 1 19 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8020010000000000000000000000001624000002C000000000000005801F800001E0050082001081CA1970605F0BF4C1710A0410661648080802D1110A001502028543083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromo-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-bromanyl-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5S)-5-adenin-9-yl-5-bromo-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H13BrN5O7P/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(23-10)1-22-24(19,20)21/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FXNMDQZRUJDUQU-CRKDRTNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.97360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H13BrN5O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3(C(C(C(O3)COP(=O)(O)O)O)O)Br)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)Br)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.97360 24 4 4 0 0 0 0 0 1 -1