44629927 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 11 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 2 1 7 -1 1 1 1 1 2 3 3 4 5 6 6 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 23 4 5 7 8 7 15 17 14 18 16 30 17 19 20 20 21 19 23 22 23 22 33 34 15 16 24 18 25 17 26 27 28 29 21 31 22 32 1 1 1 2 7 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 14 4 16 15 24 2 1 15 3 14 18 25 1 1 16 6 14 17 26 3 1 17 3 9 16 27 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 3.5 2 6.1783 4.366 3.5 6.4889 2.5 3 7.7619 9.2917 8.1393 9.8341 10.9908 5.232 5.232 6.1783 6.7619 4.366 8.3455 8.3455 9.296 10.0403 8.8836 5.322 5.322 6.7908 7.0436 3.9675 4.7646 6.0749 8.1529 8.7557 11.4523 11.1187 -0.2255 -1.0916 -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 6 5 3 6 8 8 9 9 10 10 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 23 22 23 24 25 6 9 21 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 504 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 00000371C073B8220000000000000000000000000001624000002C480000000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(4aR,6R,7aS)-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 sodium;(4aR,6R,7aS)-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 sodium;(4<I>a</I><I>R</I>,6<I>R</I>,7<I>a</I><I>S</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 sodium;(4aR,6R,7aS)-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 sodium;(4aR,6R,7aS)-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 sodium;(4aR,6R,7aS)-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.Na/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);/q;+1/p-1/t4-,6?,7-,10-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXJBFCKTIWRKMQ-MGLVZFEGSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.03446437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H11N5NaO6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.19 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-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]2[C@H](C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)[O-].[Na+] 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 2021.05.07 351.03446437 23 4 3 1 0 0 0 0 2 -1