23663967 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 15 11 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 2 1 7 -1 1 1 1 1 2 3 3 4 5 5 6 9 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 22 23 24 25 25 25 27 27 27 28 29 29 29 30 31 31 31 32 32 32 33 33 33 4 6 7 8 7 18 19 16 17 24 20 24 30 19 21 22 22 23 21 28 26 28 26 30 46 17 18 34 19 35 20 36 37 38 39 23 40 26 25 27 41 42 29 43 44 45 47 48 49 31 32 50 51 33 52 53 54 55 56 1 1 1 2 7 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 4 17 18 34 1 1 17 5 19 16 35 2 1 18 3 16 20 36 1 1 19 3 11 17 37 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.5 2 6.1783 4.366 6.4889 3.5 2.5 3 4.8426 11.5289 7.7619 9.2917 8.1393 9.8341 10.9908 5.232 6.1783 5.232 6.7619 4.366 8.3455 8.3455 9.296 5.8211 6.1318 10.0403 5.4639 8.8836 5.7746 11.7351 12.6857 13.43 14.3805 5.322 6.7908 5.322 7.0436 3.9675 4.7646 8.1529 6.6787 6.5143 4.917 5.0813 8.7557 11.1187 6.3639 5.9672 5.1852 12.3936 13.1736 13.722 12.942 14.1879 14.9698 14.5731 -1.5724 -2.4385 -2.8772 -1.0724 -0.3172 -2.5724 -1.5724 -0.7064 0.2209 0.4252 -2.0724 -2.5724 -0.2892 0.068 -1.2212 -1.5724 -1.2677 -2.5724 -2.0724 -3.0724 -1.2677 -2.8772 -1.5784 0.4271 1.3776 -0.9105 2.1219 0.3786 3.0724 -0.5534 -0.864 -0.1962 -0.5068 -0.7272 -1.1715 -3.4177 -2.6248 -3.5474 -3.5474 -3.4665 1.0856 1.8655 2.414 1.634 0.9853 -1.8279 2.8798 3.6618 3.2651 -1.4109 -1.2466 0.3508 0.1864 -1.0962 -0.6994 0.0825 8 8 8 8 8 8 8 8 6 5 5 6 8 8 11 11 12 12 13 13 14 14 16 17 18 19 21 23 21 22 22 23 21 28 26 28 34 5 36 11 23 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBC220000000000000000000000000001624000002C480000000000005801F800001E0010002000081CE1970607F8BFCC1510A84107F17C8080802D1110A001502128541083481240C8401F04080F1502D20020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;butanoic acid [(4aR,6R,7R,7aR)-2-oxido-2-oxo-6-[6-(1-oxobutylamino)-9-purinyl]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>)-6-[6-(butanoylamino)purin-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-yl] butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;[(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-oxidanidyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;butyric acid [(4aR,6R,7R,7aR)-6-(6-butyramidopurin-9-yl)-2-keto-2-oxido-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H24N5O8P.Na/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);/q;+1/p-1/t10-,14-,15-,18-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KRBZRVBLIUDQNG-JBVYASIDSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.11819399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23N5NaO8P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)[O-])OC(=O)CCC.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.11819399 33 4 4 0 0 0 0 0 2 -1