71299735 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 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 10 -1 1 1 1 1 2 2 2 2 3 4 4 5 5 6 6 7 8 11 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 24 25 26 26 28 7 8 9 26 10 11 12 26 10 20 21 18 35 19 36 22 40 44 21 23 24 24 25 23 28 27 28 27 42 43 19 20 29 21 30 22 31 32 33 34 25 37 27 38 39 41 1 1 2 1 1 1 2 1 7 1 1 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 1 1 18 5 19 20 29 1 1 19 6 21 18 30 2 1 20 4 18 22 31 1 1 21 4 13 19 32 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 8.4752 10.198 10.02 5.9405 4.6844 3.4026 7.6651 9.0615 7.8888 10.6063 11.1109 9.7897 4.6783 4.6783 2.866 2 2.866 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 9.2852 2.866 2 5.4309 4.1201 6.4942 5.4266 7.0999 6.307 5.1 3.0935 5.8819 9.6328 8.84 8.8084 1.4631 2.3291 3.403 11.6131 2.1181 2.2961 4.019 0.3536 2.6159 0.858 1.5317 1.308 2.9281 3.209 1.8878 1.3833 -0.9043 -2.5137 -0.709 -2.209 -3.709 1.6643 0.8563 1.3536 0.0462 1.94 -1.209 -1.709 -2.209 2.7044 -2.709 -1.209 2.1019 0.3043 1.0712 -0.3929 2.4534 2.3715 3.0759 1.3955 -1.709 3.2178 3.1359 0.7421 -0.899 -4.019 -4.019 2.2514 8 8 8 8 8 8 8 8 6 6 5 5 8 8 13 13 14 14 15 15 16 16 18 19 20 21 23 25 23 24 24 25 23 28 27 28 5 6 22 13 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC230000000000000000000000000001624000002C000000000000005801F800001E0810082000081CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphinate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methyl-oxidanyl-phosphinate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl-hydroxy-phosphinate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H17N5O9P2.Na/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21;/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21);/q;+1/p-1/t5-,7-,8-,11-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFGZKSPLJPHQMI-YCSZXMBFSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.03209538 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H16N5NaO9P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)[O-])O)O)O)N.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 226 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.03209538 28 4 4 0 0 0 0 0 2 -1