44357181 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 57 58 59 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 11 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 35 7 10 11 13 9 10 12 14 23 24 21 50 22 51 26 53 29 27 54 30 56 57 24 31 32 25 28 47 32 33 31 35 34 35 34 58 59 22 23 36 24 37 29 38 39 26 30 40 27 41 28 42 43 44 45 46 48 49 33 52 34 55 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 21 4 23 22 36 2 1 22 5 21 24 37 3 1 23 3 21 29 38 1 1 24 3 15 22 39 1 1 25 16 26 30 40 1 1 26 6 25 27 41 1 1 27 8 26 28 42 3 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 57 58 59 8.4752 10.198 5.9405 4.6844 3.4026 12.3695 7.6651 14.5328 11.1109 9.2852 9.0615 10.6063 7.8888 9.7897 4.6783 13.7006 4.6783 2.866 2 2.866 4.9917 4.4026 5.9422 4.9889 12.8337 13.04 14.0343 14.4426 6.7523 11.9209 3.732 5.2619 3.732 2.866 2 5.4309 4.122 6.4942 5.4266 12.8024 13.2612 14.6535 14.979 14.8079 7.0999 6.307 13.7665 12.2685 11.4757 5.1 3.0935 5.8819 12.5601 15.1528 1.4631 8.8084 10.2428 2.3291 3.403 2.272 2.45 0.5075 2.7698 1.0119 0.4993 1.6856 0.2681 2.0417 2.8584 1.4619 3.3629 3.082 1.5372 -0.7504 2.7183 -2.3598 -0.5551 -2.0551 -3.5551 1.8182 1.0102 1.5075 0.2002 2.2198 1.2413 1.135 2.0479 2.0939 2.6281 -1.0551 -1.5551 -2.0551 -2.5551 -1.0551 2.2558 1.5631 1.2251 -0.239 2.839 0.6621 1.1664 1.737 2.5488 2.6073 2.5254 3.3348 3.1415 3.0596 3.2298 1.5494 -1.5551 -0.0907 0.2671 -0.7451 0.896 3.8651 -3.8651 -3.8651 8 8 8 8 8 8 8 8 5 3 5 5 5 5 3 8 8 15 15 17 17 18 18 19 19 21 22 23 24 25 26 27 31 33 31 32 32 33 31 35 34 35 4 5 29 15 30 6 8 33 34 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 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 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4-dihydroxy-2-pyrrolidinyl]methyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S)-3,4-bis(oxidanyl)pyrrolidin-2-yl]methyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7?,8-,10+,11+,12?,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NDQDTBCXPOIQGT-IHKKBFGLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.09274422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N6O12P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C(N1)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C([C@H]([C@H](N1)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 274 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.09274422 35 7 5 2 0 0 0 0 1 -1