71464514 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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 9 -1 12 -1 14 -1 15 -1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 28 29 31 32 32 32 33 33 34 34 35 35 35 36 36 36 7 8 9 10 8 11 12 13 11 14 15 16 24 25 22 43 23 44 26 24 27 28 28 29 27 31 30 32 47 30 31 23 24 37 25 38 39 26 40 41 42 29 45 30 46 33 48 49 34 50 35 36 51 52 53 54 55 56 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 22 5 24 23 37 2 1 23 6 22 25 38 1 1 24 4 17 22 39 1 1 25 4 23 26 40 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 10.2072 11.9301 13.653 7.6726 5.1346 6.4164 9.3972 11.0172 10.7936 9.6208 12.8429 12.3384 11.5218 14.463 14.2393 13.0666 6.4103 6.4103 4.5981 4.5981 3.732 6.1346 6.7238 6.721 7.6743 8.4843 5.4641 6.9939 5.4641 4.5981 3.732 3.732 3.732 2.866 2.866 2 5.8541 6.1116 6.1085 8.2262 8.8319 8.0391 4.8255 6.8321 7.6139 3.1951 5.135 3.52 3.1215 4.269 2.246 2.866 3.486 2.31 1.4631 1.69 3.8304 4.0085 4.1866 2.066 2.5704 4.3282 3.2441 4.4168 3.0204 4.6405 3.6002 4.9214 3.0957 4.773 3.3766 4.9966 0.8081 -0.8014 1.0034 -1.9966 -0.4966 2.5687 3.3767 1.7586 3.066 3.6524 0.5034 0.0034 -0.4966 -0.9966 0.5034 -2.4966 -3.4966 -3.9966 -4.9966 -3.4966 3.1216 3.4747 1.6627 2.7836 4.1658 4.0838 3.1079 4.7883 0.0034 0.8134 -2.3066 -1.914 -2.6043 -3.8066 -4.9966 -5.6166 -4.9966 -2.9597 -3.1866 -4.0336 8 8 8 8 8 8 8 8 6 6 5 5 8 8 17 17 18 18 19 19 21 21 22 23 24 25 27 29 27 28 28 29 27 31 30 31 5 6 17 26 29 30 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 920 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E00100820000C1CE1970607F0BFCC1710A0432663648080802D1110A00158A028541083580240C9401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)-9-purinyl]-2-oxolanyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] 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>R</I>)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl] phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-4/t9-,11-,12-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPLVZTYVQUWKHB-SDBHATRESA-J Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.02704670 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N5O13P3-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 277 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.02704670 36 4 4 0 0 0 0 0 1 -1