71299667 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 15 11 11 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 2 1 3 1 8 -1 9 -1 1 1 1 1 4 4 5 5 6 6 7 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 23 25 26 26 26 7 8 9 10 18 19 16 33 17 34 20 18 21 22 22 23 21 25 24 25 24 26 37 17 18 27 19 28 29 20 30 31 32 23 35 24 36 38 39 40 1 1 1 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 2 1 1 1 1 16 5 18 17 27 2 1 17 6 16 19 28 1 1 18 4 11 16 29 1 1 19 4 17 20 30 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 8.4752 10.198 8.6532 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 4.6783 4.6783 2.866 2 2.866 4.4026 4.9917 4.9889 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 2 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 3.403 1.69 1.4631 2.31 2.6846 2.8627 0.9617 0.9202 1.4246 3.1824 2.0982 3.271 1.8746 3.4946 -0.3377 -1.9472 -0.1425 -1.6424 -3.1425 1.4228 2.2308 0.6128 1.9202 2.5066 -0.6425 -1.1424 -1.6424 -2.1425 -0.6425 -3.6424 1.9757 2.6685 0.1736 1.6377 3.02 2.938 1.962 3.6424 -1.1424 -0.3325 -3.4524 -3.1055 -3.9524 -4.1794 8 8 8 8 8 8 8 8 6 6 5 5 8 8 11 11 12 12 13 13 14 14 16 17 18 19 21 23 21 22 22 23 21 25 24 25 5 6 11 20 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 484 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 3 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 00000371C073B8320000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970607F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)-9-purinyl]-2-oxolanyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H16N5O7P.2Na/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HFOKUKRAZPHTHH-LYYWGVPGSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.04262336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H14N5Na2O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.04262336 26 4 4 0 0 0 0 0 3 -1