60079216 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 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 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 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 21 22 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 13 14 11 39 12 40 16 42 13 17 18 18 19 17 21 20 22 43 20 21 25 26 48 12 13 15 14 31 32 16 33 34 35 36 37 38 19 41 20 44 23 45 46 24 26 25 27 28 47 29 49 30 50 30 51 52 1 1 1 1 1 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 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 11 2 13 12 15 2 1 12 3 11 14 31 3 1 13 1 5 11 32 3 1 14 1 12 16 33 3 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 6.8536 9.3916 9.2034 6.1577 7.1294 7.1294 5.3171 5.3171 4.4511 4.9511 8.3916 8.3933 7.44 7.4428 8.699 7.1354 6.1831 7.713 6.1831 5.3171 4.4511 4.4511 4.4511 3.6464 3.957 5.2558 2.6678 3.2892 2 2.3107 8.9453 6.8275 6.8306 8.109 8.8896 9.289 7.7496 7.1582 9.7007 9.1396 8.333 5.9671 5.854 3.9142 4.239 3.8405 5.8451 5.3172 2.4752 3.4818 1.3933 1.8966 2.8923 2.3879 3.976 4.8615 1.1317 -0.4777 1.327 -1.673 -0.173 -4.7028 2.3896 3.3896 2.0822 3.7003 1.438 4.6519 0.827 0.327 -0.173 -0.673 0.827 -2.173 -3.173 -3.7566 -4.7072 -3.7566 -3.5504 -5.4514 -4.2947 -5.2452 3.1072 1.9863 3.7983 1.2474 0.848 1.6286 4.7371 5.2714 1.8504 4.5927 0.327 5.4514 -1.983 1.137 -1.5904 -2.2807 -3.564 -5.2032 -2.9611 -6.0408 -4.1668 -5.7067 8 8 8 8 8 8 8 8 8 8 5 3 3 3 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 9 9 10 10 11 12 13 14 17 19 23 23 24 24 25 27 28 29 17 18 18 19 17 21 20 21 25 26 2 3 5 16 19 20 24 26 25 27 28 29 30 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C5CE19F063FF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)purin-9-yl]-3-methyl-tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)-9-purinyl]-3-methyloxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>)-5-(hydroxymethyl)-2-[6-(1<I>H</I>-indol-3-ylmethylamino)purin-9-yl]-3-methyloxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)purin-9-yl]-3-methyloxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-5-(hydroxymethyl)-2-[6-(1H-indol-3-ylmethylamino)purin-9-yl]-3-methyl-oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R)-2-[6-(1H-indol-3-ylmethylamino)purin-9-yl]-3-methyl-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N6O4/c1-20(29)16(28)14(8-27)30-19(20)26-10-25-15-17(23-9-24-18(15)26)22-7-11-6-21-13-5-3-2-4-12(11)13/h2-6,9-10,14,16,19,21,27-29H,7-8H2,1H3,(H,22,23,24)/t14?,16?,19?,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXUKZGCSDLOROX-PTSMCYBESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]1(C(C(OC1N2C=NC3=C(N=CN=C32)NCC4=CNC5=CC=CC=C54)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 30 4 1 3 0 0 0 0 1 -1