24871279 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 15 11 8 8 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 2 1 7 -1 1 1 1 1 2 3 3 4 5 5 6 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 17 18 18 19 20 21 21 22 23 24 25 26 26 26 28 28 28 29 30 30 30 31 32 32 32 33 33 33 34 34 34 4 6 7 8 7 19 20 20 18 24 21 24 31 58 59 19 22 23 23 25 22 29 27 29 27 31 47 18 20 21 35 19 36 37 38 39 40 25 41 26 27 28 42 43 30 44 45 46 48 49 50 32 33 51 52 34 53 54 55 56 57 1 1 1 2 7 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 18 20 21 35 1 1 18 5 19 17 36 2 1 19 3 12 18 37 1 1 20 3 17 4 38 2 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 1.5 0 4.1783 2.366 4.4889 1.5 0.5 1 2.8426 9.5289 6.4849 5.7619 7.2917 6.1393 7.8341 8.9908 3.232 4.1783 4.7619 3.232 2.366 6.3455 6.3455 3.8211 7.296 4.1318 8.0403 3.4639 6.8836 3.7746 9.7351 10.6857 11.43 12.3805 3.322 4.7908 5.0436 3.322 2.7646 1.9675 6.1529 4.6787 4.5143 2.917 3.0814 6.7557 9.1187 4.3639 3.9672 3.1852 11.1736 10.3936 10.942 11.722 12.5731 12.9698 12.1879 7.0218 5.948 2.5578 3.4238 2.253 2.0578 4.813 3.5578 2.5578 1.6917 5.3511 0.5602 10.7893 3.0578 3.5578 1.2745 0.9173 2.2065 3.5578 3.8625 3.0578 2.5578 4.0578 2.253 3.8625 5.5573 2.5637 6.5078 1.8958 7.2521 0.6067 8.2026 1.5387 1.8493 1.1815 1.4921 4.403 3.9587 3.6101 1.7125 4.5327 4.5327 4.4518 6.2158 6.9957 7.5442 6.7642 0 2.8132 8.01 8.792 8.3953 2.2319 2.3963 0.7989 0.6346 0.9028 1.6848 2.0815 11.0993 11.0993 8 8 8 8 8 8 8 8 6 5 6 5 8 8 12 12 13 13 14 14 15 15 17 18 19 20 22 25 22 23 23 25 22 29 27 29 35 5 12 38 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC220000000000000000000000000001624000002C480000000000005801F800001E00100820000D1CF1970707F8BFCC1510A84107F17C8080802D1110A001502128541093481040C8401F04080D1502D600206000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;butanoic acid [(4aS,5R,6R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(4<I>a</I><I>S</I>,5<I>R</I>,6<I>R</I>,7<I>a</I><I>R</I>)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4<I>a</I>,5,6,7<I>a</I>-tetrahydro-4<I>H</I>-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(4aS,5R,6R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphinin-5-yl] butanoate;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;butyric acid [(4aS,5R,6R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,5,6,7a-tetrahydro-4H-furo[2,3-d][1,3,2]dioxaphosphorin-5-yl] ester;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H24N5O8P.Na.H2O/c1-3-5-11(24)22-15-13-16(20-8-19-15)23(9-21-13)17-14(29-12(25)6-4-2)10-7-28-32(26,27)31-18(10)30-17;;/h8-10,14,17-18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);;1H2/q;+1;/p-1/t10-,14+,17+,18+;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASUSWJVFSJFICF-SNZQVKEJSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.12875867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N5NaO9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4COP(=O)(OC4O3)[O-])OC(=O)CCC.O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]4COP(=O)(O[C@H]4O3)[O-])OC(=O)CCC.O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.12875867 34 4 4 0 0 0 0 0 3 -1