439200 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 59 60 15 15 8 8 8 8 8 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 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 1 17 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 12 12 13 14 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 31 32 33 33 34 36 7 11 13 15 8 11 14 16 24 25 29 30 22 47 23 48 26 30 27 53 28 54 33 55 57 60 24 31 32 32 34 52 31 36 35 36 35 58 59 23 24 37 25 38 39 26 40 41 42 28 29 43 30 44 33 45 46 34 49 50 51 35 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 1 2 1 1 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 2 1 22 5 24 23 37 2 1 23 6 22 25 38 1 1 24 3 17 22 39 1 1 25 3 23 26 40 1 1 27 9 29 28 43 2 1 28 10 27 30 44 1 1 29 4 33 27 45 2 1 30 4 28 8 46 2 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 59 60 7.6846 6.5256 10.6036 4.5576 11.6914 9.5158 8.6356 6.3177 3.4698 5.6454 6.7335 2.5896 7.3756 7.5038 7.9936 5.5475 12.3637 13.6642 13.2737 14.9959 15.6977 11.1036 10.1036 11.4127 9.7946 8.8436 4.0576 5.0576 3.7486 5.3667 13.1674 12.6701 2.7976 13.9754 14.8897 14.1879 10.8222 9.4913 11.5096 9.6976 8.7573 8.2239 3.4453 4.7762 3.6516 5.8051 11.4392 9.768 12.3048 2.1779 2.7113 14.0268 2.8532 5.3932 2 14.2538 6.7691 16.2645 15.6318 7.6954 0.4891 -0.7981 1.4975 -1.4975 3.8453 3.8453 0.7981 -1.7762 -3.8453 -3.8453 0.1801 -0.7981 1.4401 -1.006 -0.462 -0.5902 1.7762 0.828 3.3556 3.1716 1.588 3.0363 3.0363 2.0853 2.0853 1.7762 -3.0363 -3.0363 -2.0853 -2.0853 2.3612 0.8305 -1.7762 1.772 2.1772 3.7607 3.5887 2.9393 1.4729 1.4729 2.3902 1.7979 -2.9393 -3.5887 -1.4729 -2.5237 4.4117 4.4117 0.3296 -1.7979 -2.3902 0.3251 -3.7805 -4.4117 -0.6065 4.3772 1.569 1.8392 0.9715 -1.5957 8 8 8 8 8 8 8 8 5 5 6 6 5 5 6 6 8 8 17 17 18 18 19 19 20 20 22 23 24 25 27 28 29 30 31 34 31 32 32 34 31 36 35 36 5 6 17 26 9 10 33 8 34 35 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 877 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371E073BC030000000000000000000000000001624480002C000000000000005801F800001E0010082000081CF1970705F8BFCD9710A0410661648080802D9110A00151A028541093580240C8401E44080F0002D70020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl] hydrogen 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-amino-7<I>H</I>-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-azanyl-7H-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(24)9(23)6(31-14)2-30-35(26,27)34-36(28,29)33-15-11(25)8(22)5(1-21)32-15/h3-6,8-11,14-15,21-25H,1-2H2,(H4,16,17,18,26,27,28,29)/p+1/t5-,6+,8-,9+,10+,11-,14+,15+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNCNQNWXUFCWJS-DKMYFHGXSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.07949945 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H24N5O14P2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=[N+](C2=NC=NC(=C2N1)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(O4)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 293 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 560.07949945 36 8 8 0 0 0 0 0 1 -1