70691810 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 66 67 8 8 8 8 8 7 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 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 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 24 25 26 26 27 27 28 28 30 30 31 33 34 34 35 35 36 37 14 17 15 48 16 49 32 67 32 18 19 20 17 22 24 24 25 22 33 26 57 58 29 33 31 37 63 29 65 66 15 18 38 16 39 17 40 41 42 43 21 44 45 23 46 47 26 50 51 25 27 52 53 54 29 32 55 28 30 31 34 35 56 36 59 37 60 36 61 62 64 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 14 1 15 18 38 1 1 15 2 16 14 39 2 1 16 3 17 15 40 2 1 17 1 7 16 41 1 1 26 10 21 32 55 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 66 67 5.9405 4.6844 3.4026 9.7992 10.5065 7.6651 4.6783 4.6783 2.866 7.9736 2 12.7226 2.866 5.9422 4.9917 4.4026 4.9889 6.7523 7.7679 8.4752 8.6808 3.732 9.388 5.2619 3.732 8.7836 10.198 11.1109 2.866 10.0952 11.9209 9.6964 2 11.4189 10.9053 11.8181 12.413 6.4942 5.4309 4.122 5.4266 7.0999 6.307 7.1495 7.6169 8.8227 8.0299 5.1 3.0935 9.2992 8.8318 9.0404 9.8332 5.8819 8.2176 9.5293 8.0373 7.4076 1.4631 11.0545 10.8415 12.3203 13.3129 12.7765 2.3291 3.403 10.3652 0.4245 2.6868 0.9289 -2.1982 -0.6171 1.6026 -0.8334 -2.4428 -0.6381 -1.3815 -2.1381 1.9573 -3.6381 1.4245 1.7352 0.9272 0.1171 2.0109 0.6079 2.189 0.1996 -1.1381 1.7806 -1.6381 -2.1381 -0.7951 2.367 1.9587 -2.6381 3.3617 2.5451 -1.2035 -1.1381 1.0136 3.9481 3.5398 1.0127 1.1421 2.1728 1.4801 -0.322 2.5243 2.4423 0.6522 0.0066 2.7024 2.6204 3.1468 1.4664 0.1552 0.8009 1.2672 1.3492 -1.6381 -0.542 3.6149 -1.9982 -1.1284 -0.8281 0.512 4.5648 3.9034 2.1469 0.5105 -3.9481 -3.9481 -2.4513 8 8 8 8 8 8 8 8 8 8 5 6 6 5 8 8 5 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 11 12 12 14 15 16 17 22 25 26 27 27 28 28 30 31 34 35 22 24 24 25 22 33 29 33 31 37 18 2 3 7 25 29 10 28 30 31 34 35 36 37 36 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 781 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C3CE19F063DF8FFCD9600A80336F76C0082802D3112A009D9A1B874988B78F2C0D9D19F64086F9002DBC827B490820E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-4-[[(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]methyl-[2-(1<I>H</I>-indol-4-yl)ethyl]amino]butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]-2-azanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-4-[[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[2-(1H-indol-4-yl)ethyl]amino]-2-amino-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H30N8O5/c25-15(24(35)36)6-9-31(8-5-13-2-1-3-16-14(13)4-7-27-16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,7,11-12,15,17,19-20,23,27,33-34H,5-6,8-10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYTSCDAWXBZJKA-WUASKDLJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.23391609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H30N8O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C2C=CNC2=C1)CCN(CCC(C(=O)O)N)CC3C(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=CNC2=C1)CCN(CC[C@@H](C(=O)O)N)C[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 2021.05.07 202 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 510.23391609 37 5 5 0 0 0 0 0 1 -1