44143727 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 19 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 1 2 2 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 27 7 6 7 8 9 17 18 15 19 16 19 20 17 23 24 24 25 23 27 26 27 26 42 43 16 17 28 18 29 30 20 31 21 22 32 33 34 35 36 37 38 39 25 40 26 41 7 1 1 2 2 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 1 1 1 1 1 1 1 1 2 1 15 4 17 16 28 2 1 16 5 15 18 29 1 1 17 3 10 15 30 1 1 18 3 16 20 31 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 2.1141 3.3992 4.4026 6.8862 6.889 3.7066 3.0918 2.4476 4.3508 4.6783 4.6783 2.866 2 2.866 5.9405 5.9422 4.9889 4.9917 7.4712 4.6844 8.2812 8.2792 3.732 5.2619 3.732 2.866 2 5.9402 5.9448 4.3764 4.3795 5.2985 4.7071 8.6448 8.7835 7.9177 7.9139 8.7802 8.6445 5.8819 1.4631 2.3291 3.403 4.4786 3.3174 0.3967 -0.4124 1.1971 2.3658 4.269 3.0101 3.6248 -1.3639 -2.9734 -1.1686 -2.6686 -4.1686 -0.106 0.894 -0.4134 1.2046 0.3913 2.1562 0.9777 -0.1978 -1.6686 -2.1686 -2.6686 -3.1686 -1.6686 -0.956 1.744 -0.5093 1.3027 2.2415 2.7758 0.4755 1.3413 1.48 -0.6988 -0.5631 0.3031 -2.1686 -1.3586 -4.4786 -4.4786 8 8 8 8 8 8 8 8 6 6 6 6 8 8 10 10 11 11 12 12 13 13 15 16 17 18 23 25 23 24 24 25 23 27 26 27 28 29 10 20 25 26 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 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8004040000000000000000000000001624480002C000000000012005801F800001E0010000000081CE1970607F8BF4C1400A0010661643080802D1110A001502028541093480240C8403F04080F0002D60020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3<I>a</I><I>R</I>,4<I>R</I>,6<I>R</I>,6<I>a</I><I>R</I>)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3<I>a</I>,4,6,6<I>a</I>-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;[(3aR,4R,6R,6aR)-4-adenin-9-yl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17N5O7S.K/c1-13(2)24-8-6(3-22-26(19,20)21)23-12(9(8)25-13)18-5-17-7-10(14)15-4-16-11(7)18;/h4-6,8-9,12H,3H2,1-2H3,(H2,14,15,16)(H,19,20,21);/q;+1/p-1/t6-,8-,9-,12-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BSTPAKBASXXZHO-OUTCZKRVSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.04075052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16KN5O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.46 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)N)COS(=O)(=O)[O-])C.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC4=C(N=CN=C43)N)COS(=O)(=O)[O-])C.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 172 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.04075052 27 4 4 0 0 0 0 0 2 -1