69418121 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 61 62 63 64 65 15 8 8 8 8 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 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 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 25 26 29 29 29 30 30 30 31 31 32 33 33 34 35 35 36 36 37 37 38 5 6 7 9 21 22 19 46 20 47 23 55 56 27 39 65 39 21 24 25 24 28 49 25 26 27 28 28 52 53 32 34 58 33 63 64 20 21 40 22 41 42 23 43 44 45 26 48 27 30 31 34 33 50 51 32 35 36 39 54 57 37 59 38 60 38 61 62 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 19 3 21 20 40 2 1 20 4 19 22 41 1 1 21 2 12 19 42 1 1 22 2 20 23 43 1 1 33 18 30 39 54 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 59 60 61 62 63 64 65 7.8781 5.3435 2.8055 4.0873 7.0681 8.6882 8.4645 2.269 7.2917 7.4275 5.7812 4.0812 2.269 4.0812 1.403 0.5369 4.8492 6.8062 3.8055 4.3947 4.3919 5.3452 6.1552 3.135 4.6648 3.135 2.269 1.403 4.8492 5.1598 3.903 3.903 6.1384 5.4328 3.0369 3.0369 2.1709 2.1709 6.449 3.525 3.7825 3.7794 5.8972 6.5028 5.71 2.4964 4.503 5.2848 2.269 5.1393 4.546 0 0.5369 6.745 9.2541 8.2114 6.0528 5.0418 3.0369 3.0369 1.634 1.634 7.4129 6.6136 7.6201 5.8271 4.0626 4.567 6.3249 5.2407 6.4135 5.017 0 6.6371 13.5209 14.0589 2.8047 3 1.1953 1.5 3 9.5979 11.6198 4.5653 5.3733 3.7552 5.0626 5.649 2.5 2 1.5 1 2.5 11.2074 12.1579 10.9026 9.9026 12.3641 10.4026 11.4026 9.4026 10.9026 9.9026 13.3146 5.1182 5.4713 3.6593 4.7802 6.1624 6.0805 5.1045 6.7849 2 3.62 12.7776 12.2453 2.69 3.62 12.492 6.1603 4.4511 10.4026 9.0086 12.0226 8.7826 11.2127 9.5927 11.7477 11.0305 14.1102 8 8 8 8 8 8 8 8 8 8 6 6 5 5 8 8 8 8 8 8 8 5 8 8 8 12 12 13 13 14 14 15 15 17 17 19 20 21 22 24 26 29 29 31 31 32 33 35 36 37 24 25 24 28 25 26 27 28 32 34 3 4 12 23 26 27 31 34 32 35 36 18 37 38 38 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC02000000000000000000000000000162C4800030400000000000005801FC00001E00100820000C3CE19E063DF8F7CD9710A84337F77C8082802D3712A009D9A1B874D88B78FAC0D9B19E60886F9002DBC867F8F9F28E80000000000200000000000000040000000000000000 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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate 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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate 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;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2-amino-6-oxo-3<I>H</I>-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 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;[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate 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;[(2R,3S,4R,5R)-5-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C10H14N5O8P/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h1-4,6,9,13H,5,12H2,(H,14,15);2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t9-;3-,5-,6-,9-/m01/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CEHNNQFOZADQHK-XSZMRLDPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.14787705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N7O10P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.4 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=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N 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=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=NC2=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 281 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.14787705 39 5 5 0 0 0 0 0 2 -1