71296058 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 15 15 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 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 2 2 2 3 3 4 4 5 5 6 8 10 11 12 12 14 14 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 26 27 28 30 31 31 31 32 32 33 33 34 6 7 8 9 7 10 11 13 23 24 21 41 22 42 25 47 32 52 31 53 33 55 34 23 26 27 27 28 26 30 29 30 29 45 46 22 23 35 24 36 37 25 38 39 40 28 43 29 44 32 33 48 49 50 34 51 54 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 21 4 23 22 35 2 1 22 5 21 24 36 1 1 23 3 16 21 37 1 1 24 3 22 25 38 1 1 31 12 33 32 48 2 1 33 14 34 31 51 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 8.4752 10.198 5.9405 3.4026 4.6844 7.6651 9.2852 9.0615 7.8888 11.1109 10.6063 12.9366 9.7897 13.541 15.3667 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 12.8337 11.9209 13.6438 14.5566 4.122 5.4309 5.4266 6.4942 7.0999 6.307 3.0935 5.1 5.8819 1.4631 2.3291 3.403 8.8084 13.3997 12.2685 11.4757 13.0778 10.2428 13.5025 14.6204 14.0432 2.1223 2.3004 0.3579 0.8622 2.6201 1.5359 2.7087 1.3123 2.9323 1.8921 3.2132 1.0754 1.3875 3.6512 2.8346 -0.9 -2.5095 -0.7048 -2.2048 -3.7048 0.8605 1.6685 0.0505 1.3578 1.9442 -1.2048 -1.7048 -2.2048 -2.7048 -1.2048 2.0701 2.4784 2.6565 2.2482 1.4134 2.1062 -0.3887 1.0754 2.4576 2.3757 1.3997 3.0801 -1.7048 -0.8948 -4.0148 -4.0148 0.7463 1.817 2.9918 2.9099 2.9097 3.7154 0.8223 1.6315 4.0148 8 8 8 8 8 8 8 8 6 6 5 5 8 8 6 5 16 16 17 17 18 18 19 19 21 22 23 24 26 28 31 33 26 27 27 28 26 30 29 30 4 5 16 25 28 29 12 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 812 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC030000000000000000000000000001624000002C000000000000005801F800001E0010082000081CE1970605F0BF4C1710A8410E71E48280802D1110A001502168541083581640C8401E44080F2002D30020F230020000000000000000000000000000000000000000000000 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-hydroxy-phosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxo-butyl] 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-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxobutyl] 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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2<I>R</I>,3<I>R</I>)-2,3-dihydroxy-4-oxobutyl] hydrogen 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-hydroxyphosphoryl] [(2R,3R)-2,3-dihydroxy-4-oxobutyl] hydrogen 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-oxidanyl-phosphoryl] [(2R,3R)-2,3-bis(oxidanyl)-4-oxidanylidene-butyl] hydrogen 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-hydroxy-phosphoryl] [(2R,3R)-2,3-dihydroxy-4-keto-butyl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H21N5O13P2/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)8(31-14)3-30-34(27,28)32-33(25,26)29-2-7(22)6(21)1-20/h1,4-8,10-11,14,21-24H,2-3H2,(H,25,26)(H,27,28)(H2,15,16,17)/t6-,7+,8+,10+,11+,14+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSGIZOFQYYZQDD-QAOIKSKESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.06110974 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H21N5O13P2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.29 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)(O)OP(=O)(O)OCC(C(C=O)O)O)O)O)N 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)(O)OP(=O)(O)OC[C@H]([C@H](C=O)O)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 279 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.06110974 34 6 6 0 0 0 0 0 1 -1