45487909 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 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 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 1 1 2 2 3 3 4 4 5 6 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 24 24 24 25 25 26 26 27 28 29 30 30 31 31 32 32 33 5 6 7 11 17 18 15 40 16 41 19 48 18 20 21 21 22 20 27 24 43 23 27 28 29 49 23 50 51 16 17 34 18 35 19 36 37 38 39 22 42 23 25 44 45 26 29 28 30 46 31 47 32 52 33 53 33 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 15 3 16 17 34 1 1 16 4 18 15 35 2 1 17 2 15 19 36 1 1 18 2 8 16 37 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 8.4752 5.9405 4.6844 3.4026 7.6651 9.0615 7.8888 4.6783 4.6783 2.866 9.2852 2 11.9541 2.866 4.9917 4.4026 5.9422 4.9889 6.7523 3.732 5.2619 3.732 2.866 10.198 11.0081 11.9527 2 12.5405 11.0089 12.3594 13.535 13.3539 13.9417 5.4309 4.122 6.4942 5.4266 7.0999 6.307 5.1 3.0935 5.8819 9.2215 9.8504 10.6433 1.4631 10.5073 8.8084 12.1447 2.3291 3.403 11.995 13.8994 13.6061 14.5583 1.7403 -0.0242 2.2381 0.4802 1.1539 0.9302 2.5503 -1.2821 -2.8915 -1.0868 2.3267 -2.5868 3.8068 -4.0868 1.2865 0.4785 0.9758 -0.3315 1.5622 -1.5868 -2.0868 -2.5868 -3.0868 1.9183 2.5047 2.1951 -1.5868 3.0041 3.4988 1.2815 2.8996 1.177 1.986 1.7241 1.0314 0.6934 -0.7707 2.0756 1.9937 2.6981 1.0177 -2.0868 2.9434 1.4049 1.4869 -1.2768 3.8632 0.3643 4.3968 -4.3968 -4.3968 0.78 3.4012 0.6106 1.9212 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 12 13 13 15 16 17 18 20 22 25 25 26 26 28 30 31 32 20 21 21 22 20 27 23 27 28 29 3 4 19 8 22 23 26 29 28 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB802000000000000000000000000000162C480003C400000000000005801FE00001E00108820000C1CE19F063DF0FFCD9710A0433667648082802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000 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-N-(1H-indol-3-ylmethyl)phosphonamidic acid 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-N-(1H-indol-3-ylmethyl)phosphonamidic acid 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-<I>N</I>-(1<I>H</I>-indol-3-ylmethyl)phosphonamidic acid 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-N-(1H-indol-3-ylmethyl)phosphonamidic acid 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-N-(1H-indol-3-ylmethyl)phosphonamidic acid 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-N-(1H-indol-3-ylmethyl)phosphonamidic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H22N7O6P/c20-17-14-18(23-8-22-17)26(9-24-14)19-16(28)15(27)13(32-19)7-31-33(29,30)25-6-10-5-21-12-4-2-1-3-11(10)12/h1-5,8-9,13,15-16,19,21,27-28H,6-7H2,(H2,20,22,23)(H2,25,29,30)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXTBGBWUKHKHNR-NVQRDWNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.13691844 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H22N7O6P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CNP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CNP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 475.13691844 33 4 4 0 0 0 0 0 1 -1