51397475 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 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 6 -1 1 1 1 1 2 2 3 4 5 5 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 16 18 19 19 20 18 22 21 22 21 32 33 14 15 23 17 24 16 25 26 27 28 20 30 21 31 1 1 1 2 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 1 1 14 2 17 13 24 2 1 15 5 16 13 25 2 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 3 5.6783 3.866 3 5.9889 2 2.5 7.2619 8.7917 7.6393 9.3341 10.4908 4.732 4.732 5.6783 6.2619 3.866 7.8455 7.8455 8.796 9.5403 8.3836 4.822 4.822 6.2908 6.5436 3.4675 4.2646 5.5749 7.6529 8.2557 10.9523 10.6187 -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 0.6197 -2.0708 0.1754 -1.2778 -2.2005 -2.2005 1.4912 -2.1196 2.3322 0.5398 -0.481 8 8 8 8 8 8 8 8 5 6 5 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 23 24 5 8 20 21 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 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 2 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,7R,7aR)-6-(6-aminopurin-9-yl)-2-oxido-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,7R,7aR)-6-(6-aminopurin-9-yl)-2-oxido-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>,7<I>R</I>,7<I>a</I><I>R</I>)-6-(6-aminopurin-9-yl)-2-oxido-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,7R,7aR)-6-(6-aminopurin-9-yl)-2-oxido-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,7R,7aR)-6-(6-aminopurin-9-yl)-2-oxidanidyl-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,7R,7aR)-6-adenin-9-yl-2-keto-2-oxido-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)/p-1/t4-,6+,7-,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVOMOUWHDPKRLL-PERBPWGJSA-M 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 2021.05.07 328.04469509 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11N5O6P- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.20 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]2[C@@H]([C@H]([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 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.04469509 22 4 4 0 0 0 0 0 1 -1