70679354 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 15 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 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 3 4 4 5 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 19 20 21 23 23 23 24 24 24 25 25 26 26 27 28 29 30 30 31 31 32 32 33 3 6 7 8 16 18 18 15 38 17 39 23 47 16 19 20 20 21 19 28 22 28 27 29 48 22 50 51 16 17 34 35 18 36 37 21 40 22 24 43 44 25 41 42 26 29 27 30 31 45 46 32 49 33 52 33 53 54 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 15 4 16 17 34 1 1 16 2 9 15 35 1 1 17 5 18 15 36 2 1 18 2 3 17 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 7.6651 5.9405 6.7523 3.4026 4.6844 8.578 8.0734 7.2568 4.6783 4.6783 2.866 2 12.0569 2.866 4.4026 4.9889 4.9917 5.9422 3.732 5.2619 3.732 2.866 9.388 10.3008 11.1109 12.0555 12.6433 2 11.1117 12.4622 13.6378 13.4568 14.0445 4.1201 5.4266 5.4309 5.8463 3.0935 5.1 5.8819 9.9532 10.7461 9.7356 8.9428 1.4631 10.6101 7.7099 12.2475 12.0978 2.3291 3.403 14.0022 13.7089 14.6611 1.6512 0.4732 2.0596 0.9776 2.7354 1.2429 2.5641 0.7384 -0.7847 -2.3942 -0.5894 -2.0894 3.3095 -3.5894 0.9758 0.1658 1.7838 1.4732 -1.0894 -1.5894 -2.0894 -2.5894 1.8293 1.421 2.0074 1.6977 2.5067 -1.0894 3.0015 0.7842 2.4022 0.6797 1.4887 0.4239 -0.2734 2.2215 2.0857 1.515 3.1955 -1.5894 0.9076 0.9895 2.3427 2.2608 -0.7794 3.3659 3.0663 3.8994 0.2826 -3.8994 -3.8994 2.9038 0.1133 1.4239 8 8 8 8 8 8 8 8 8 8 6 5 5 6 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 15 16 17 18 19 21 25 25 26 26 27 30 31 32 19 20 20 21 19 28 22 28 27 29 4 9 5 3 21 22 26 29 27 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 5 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 00000371E07BB802000000000000000000000000000162C480003C400000000000005801FE00001E00100820000C1CF19F073DF8FFCD9710A0433667648082802D3112A009D9A03874989B78E2C0D9D19E64086FD003DFC827F0D0E30E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1<I>H</I>-indol-3-yl)ethyl hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3R,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl] 2-(1H-indol-3-yl)ethyl hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N6O7P/c20-16-13-17(23-8-22-16)25(9-24-13)18-14(26)15(27)19(31-18)32-33(28,29)30-6-5-10-7-21-12-4-2-1-3-11(10)12/h1-4,7-9,14-15,18-19,21,26-27H,5-6H2,(H,28,29)(H2,20,22,23)/t14-,15-,18-,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OLRAQXYDQRFQTA-RGCFKVTRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.12093403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N6O7P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCOP(=O)(O)OC3C(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)CCOP(=O)(O)O[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 2021.05.07 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.12093403 33 4 4 0 0 0 0 0 1 -1