72200832 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 11 -1 13 -1 15 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 32 33 35 6 10 11 12 9 10 13 14 28 29 22 51 23 52 27 25 53 26 54 30 21 24 38 39 29 31 32 32 33 31 35 34 35 34 57 58 22 27 36 23 37 24 40 41 42 26 28 43 29 44 47 48 30 45 46 49 50 33 55 34 56 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 2 1 21 15 22 27 36 1 1 22 4 23 21 37 2 1 23 5 24 22 40 2 1 25 7 26 28 43 1 1 26 8 29 25 44 2 1 28 3 25 30 45 1 1 29 3 16 26 46 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 57 58 10.198 8.4752 5.9405 13.8069 15.4211 11.1109 4.6844 3.4026 7.6651 9.2852 10.6063 9.7897 9.0615 7.8888 13.04 4.6783 4.6783 2.866 2 2.866 12.8337 13.7006 14.4426 14.0343 4.9917 4.4026 11.9209 5.9422 4.9889 6.7523 3.732 5.2619 3.732 2.866 2 12.3512 13.1812 12.9741 12.4333 14.6041 13.9044 14.6236 5.4309 4.122 6.4942 5.4266 12.2685 11.4757 7.0999 6.307 14.3737 15.8352 5.1 3.0935 5.8819 1.4631 2.3291 3.403 2.4007 2.2226 0.4582 3.6633 2.2047 1.9924 2.7204 0.9626 1.6362 2.809 3.3135 1.4878 1.4126 3.0326 1.1919 -0.7997 -2.4092 -0.6045 -2.1045 -3.6045 2.1704 2.6689 1.9985 1.0857 1.7688 0.9608 2.5787 1.4582 0.1508 2.0445 -1.1045 -1.6045 -2.1045 -2.6045 -1.1045 1.7811 3.0075 0.5754 1.0641 2.5971 0.4794 0.8931 2.2065 1.5137 1.1757 -0.2884 3.0922 3.0102 2.558 2.476 3.9145 1.7433 3.1804 1.5 -1.6045 -0.7945 -3.9145 -3.9145 8 8 8 8 8 8 8 8 6 5 5 6 6 5 5 8 8 16 16 17 17 18 18 19 19 21 22 23 25 26 28 29 31 33 31 32 32 33 31 35 34 35 27 4 5 7 8 30 16 33 34 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC03000000000000000000000000000162C480002C000000000000005801F800001E0010082000083CE1970605F0BFCC1710A0410661648080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-oxidophosphoryl] [(2R,3R,4S)-3,4-dihydroxy-2-pyrrolidin-1-iumyl]methyl phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(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-oxidophosphoryl] [(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3R,4S)-3,4-bis(oxidanyl)pyrrolidin-1-ium-2-yl]methyl phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-1-ium-2-yl]methyl phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/p-1/t6-,7+,8-,10-,11-,12-,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NDQDTBCXPOIQGT-UHNJQBFTSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.08491919 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H23N6O12P2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C([NH2+]1)COP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@@H]([C@H]([NH2+]1)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 284 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 541.08491919 35 7 7 0 0 0 0 0 1 -1