70332318 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 60 61 15 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 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 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 29 29 29 30 30 30 31 3 6 7 8 15 17 14 16 38 18 19 23 49 17 20 21 21 22 20 31 27 31 27 60 61 15 16 32 18 33 17 34 35 36 37 24 25 26 22 39 27 28 29 30 41 42 43 44 45 46 40 47 48 50 51 58 55 56 57 52 53 54 59 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 1 1 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 14 3 15 16 32 3 1 15 2 14 18 33 1 1 16 4 14 17 34 1 1 17 2 9 16 35 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 57 58 59 60 61 5.3548 5.9405 4.6844 3.4026 7.6651 6.0252 4.6128 6.0968 4.6783 4.6783 2.866 2 2.866 4.9917 5.9422 4.4026 4.9889 6.7523 8.4752 3.732 5.2619 3.732 5.7178 9.2852 9.0615 7.8888 2.866 5.4104 6.6694 4.7662 2 5.4309 6.4942 4.122 5.4266 7.0999 6.307 3.0935 5.8819 8.391 9.6488 9.7874 8.9216 8.5593 9.4251 9.5638 7.5252 7.3866 4.0228 6.0004 5.2199 4.5757 4.1762 4.9568 6.86 7.2594 6.4788 4.8205 1.4631 2.3291 3.403 2.3658 -0.6384 1.6239 -0.134 0.5397 3.1078 3.0363 1.6954 -1.8963 -3.5057 -1.701 -3.201 -4.701 0.6723 0.3616 -0.1357 -0.9458 0.948 1.1261 -2.201 -2.701 -3.201 4.0594 1.7124 0.316 1.9361 -3.701 5.011 4.3668 3.752 -2.201 1.1099 0.0792 0.4172 -1.3849 1.4614 1.3794 0.4035 -2.701 2.2997 1.2102 2.076 2.2147 -0.0475 -0.1862 0.6796 2.4383 1.5725 2.8457 5.2016 5.601 4.342 3.5615 3.1621 3.7768 4.5574 4.9568 4.8204 -1.891 -5.011 -5.011 8 8 8 8 8 8 8 8 3 5 5 5 8 8 9 9 10 10 11 11 12 12 14 15 16 17 20 22 20 21 21 22 20 31 27 31 3 18 4 9 22 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E07BB8020000000000000000000000000001624000002C000000000000005801F800001E00100820000C5CE1970607F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(tert-butoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxolanyl] tert-butyl hydrogen phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl] tert-butyl hydrogen phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxidanyl-oxolan-3-yl] tert-butyl hydrogen phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 [(2R,4S,5R)-5-adenin-9-yl-2-(tert-butoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C18H30N5O7P/c1-17(2,3)27-7-10-13(29-31(25,26)30-18(4,5)6)12(24)16(28-10)23-9-22-11-14(19)20-8-21-15(11)23/h8-10,12-13,16,24H,7H2,1-6H3,(H,25,26)(H2,19,20,21)/t10-,12+,13?,16-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 DMGYVTXJKZKFNL-QEFZCKDJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -0.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.188285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C18H30N5O7P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.433862 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)(C)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)OC(C)(C)C SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)(C)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 164 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 459.188285 31 4 3 1 0 0 0 0 1 3