59968988 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 15 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 2 2 3 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 22 3 4 6 7 14 16 13 17 15 29 31 16 18 19 19 20 18 22 21 22 21 33 34 14 15 23 17 24 16 25 26 27 28 20 30 21 32 1 1 1 2 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 2 1 13 3 14 15 23 3 1 14 2 17 13 24 2 1 15 5 13 16 25 3 1 16 2 8 15 26 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 3.31 5.9883 4.176 3.31 6.2989 2.31 2.81 7.5719 9.1017 7.9493 9.6441 10.8008 5.042 5.042 5.9883 6.5719 4.176 8.1555 8.1555 9.106 9.8503 8.6936 5.1077 5.132 6.6008 6.8536 3.7775 4.5746 5.8849 7.9629 2 8.5657 11.2623 10.9287 -0.2255 -1.5303 0.2745 -1.2255 1.0297 -0.2255 0.6405 -0.7255 -1.2255 1.0577 1.4149 0.1257 -0.2255 -1.2255 0.0792 -0.7255 -1.7255 0.0792 -1.5303 -0.2315 0.4364 1.7255 0.391 -2.0708 0.1754 -1.2778 -2.2005 -2.2005 1.4912 -2.1196 -0.7625 2.3322 0.5398 -0.481 8 8 8 8 8 8 8 8 3 6 3 6 8 8 8 8 9 9 10 10 11 11 13 14 15 16 18 20 18 19 19 20 18 22 21 22 3 24 5 8 20 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8020000000000000000000000000001624000002C480000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,6R)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,6R)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>a</I><I>S</I>,6<I>R</I>)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,6R)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,6R)-6-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4aS,6R)-6-adenin-9-yl-2-hydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7?,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVOMOUWHDPKRLL-XWFHGXKNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05252012 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H12N5O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]2C(C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05252012 22 4 2 2 0 0 0 0 1 -1