622 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 15 15 15 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 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 3 3 4 4 5 5 6 8 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 30 6 7 8 9 7 10 11 12 10 13 14 15 22 23 21 38 25 43 44 46 45 23 26 27 27 28 26 30 29 30 29 41 42 22 24 31 25 32 24 33 34 35 36 37 28 39 29 40 1 1 1 2 1 1 1 2 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 2 1 21 5 22 24 31 3 1 22 4 21 25 32 3 1 23 4 16 24 33 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 5.0474 5.4104 5.7735 4.4026 6.7523 5.3548 4.74 5.999 4.0958 6.0809 4.6685 6.1524 5.4661 6.7251 4.8219 4.6783 4.6783 2.866 2 2.866 5.9422 4.9917 4.9889 5.9405 4.6844 3.732 5.2619 3.732 2.866 2 6.4942 4.3795 5.4266 6.0684 6.5572 4.3035 4.1364 7.3182 5.8819 1.4631 2.3291 3.403 6.459 4.0785 7.1851 5.8818 1.7648 3.4584 5.152 -1.6883 -0.6046 0.8132 2.7164 2.0722 1.4575 4.2004 4.1288 2.788 6.1036 5.4594 4.8446 -3.4489 -5.0583 -3.2536 -4.7536 -6.2536 -1.191 -0.8803 -2.4984 -2.191 0.0713 -3.7536 -4.2536 -4.7536 -5.2536 -3.7536 -1.4734 -0.7823 -2.9375 -2.7977 -2.1272 0.5605 -0.2189 -0.8578 -4.2536 -3.4436 -6.5636 -6.5636 1.6566 3.9383 5.0437 6.5636 8 8 8 8 8 8 8 8 3 3 3 8 8 16 16 17 17 18 18 19 19 21 22 23 26 28 26 27 27 28 26 30 29 30 5 25 16 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 6 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541081580240C8401E44080F0002C30020B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 [[5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 [[5-(6-aminopurin-9-yl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 [[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 [[5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 [(5-adenin-9-yl-3-hydroxy-tetrahydrofuran-2-yl)methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 SUYVUBYJARFZHO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -4.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 491.000831 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H16N5O12P3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 491.181626 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 259 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 491.000831 30 3 0 3 0 0 0 0 1 3