67706062 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 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 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 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 23 24 24 24 25 25 25 26 26 27 28 28 29 30 30 31 31 32 32 33 15 17 14 41 16 42 18 45 22 34 58 34 15 19 20 20 21 19 23 44 22 23 27 29 51 28 56 57 15 16 35 36 17 37 18 38 39 40 21 43 22 46 25 26 29 28 47 48 27 30 31 34 49 50 32 52 33 53 33 54 55 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 14 2 15 16 35 1 1 15 1 8 14 36 1 1 16 3 14 17 37 1 1 17 1 16 18 38 1 1 28 13 25 34 49 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 3.005 5.3509 5.3547 3.9572 1.4684 5.7935 4.1472 3.2807 3.2807 1.4684 0.6024 3.2152 5.1722 4.5429 3.5914 4.5447 3.5942 3.2868 2.3345 3.8643 2.3345 1.4684 0.6024 3.2152 3.5259 2.269 2.269 4.5044 3.7988 1.403 1.403 0.5369 0.5369 4.815 5.0959 4.029 4.4487 2.982 2.9059 2.7388 5.9178 5.9207 4.4843 1.4684 3.7666 0.0655 3.5053 2.912 4.3118 4.4188 3.4078 1.403 1.403 0 0 5.7789 4.9796 5.9862 4.5653 3.4734 5.649 7.0669 0 14.3925 14.9306 2.8047 1.1953 3 1.5 10.4696 12.4915 4.0626 3.7552 5.0626 5.3733 6.3249 2.5 2 1.5 1 2.5 12.079 13.0295 11.7743 10.7743 13.2358 11.2743 12.2743 10.2743 11.7743 10.7743 14.1863 4.3431 3.3161 5.6752 5.4713 6.8141 6.0348 3.7246 5.3958 2 3.62 7.6568 2.81 13.6492 13.1169 12.6464 11.2743 9.8802 12.8943 9.6543 12.0843 10.4643 12.6193 11.9021 14.9818 8 8 8 8 8 8 8 8 8 8 5 6 5 6 8 8 8 8 8 8 8 5 8 8 8 8 8 9 9 10 10 11 11 12 12 14 15 16 17 19 21 24 24 26 26 27 28 30 31 32 19 20 20 21 19 23 22 23 27 29 2 8 3 18 21 22 26 29 27 30 31 13 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C4800030400000000000005801FC00001E00100800000C3CE19E063DF8F7CD9600A80337F77C0082802D3712A009D9A1B874D88B78FAC0D9B19E60886F9002DBC867F8F9F28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;9-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3<I>H</I>-purin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid;9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-3H-purin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(1H-indol-3-yl)propionic acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C10H12N4O5/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6,9,13H,5,12H2,(H,14,15);2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t9-;4-,6-,7-,10-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABLPMVAYLVPSMG-IEMOAEIGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.17064713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N6O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 208 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.17064713 34 5 5 0 0 0 0 0 2 -1