67821189 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 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 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 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 23 24 25 26 26 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 12 14 11 44 13 45 15 47 12 16 17 17 18 16 27 24 25 26 19 22 52 19 27 12 13 38 39 14 40 15 41 42 43 18 46 19 21 23 25 22 48 49 50 51 24 28 29 53 30 54 55 56 31 57 32 58 33 34 32 59 60 35 61 36 62 37 63 37 64 65 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 11 2 12 13 38 3 1 12 1 5 11 39 1 1 13 3 11 14 40 3 1 14 1 13 15 41 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 11.1769 8.6389 9.9207 12.9015 9.9146 9.9146 8.1024 4.7954 8.1024 7.2364 9.6389 10.2253 10.2281 11.1786 11.9886 8.9684 10.4982 8.9684 8.1024 6.3703 7.2364 7.2364 6.2673 5.2888 5.4625 3.8013 7.2364 6.9351 4.9781 3.3977 6.6244 5.646 3.9883 2.4036 3.5847 2 2.5906 9.3584 10.6629 10.6672 11.7305 12.3362 11.5434 8.3298 10.3364 11.1182 13.4037 7.4484 7.8469 7.0243 6.6258 8.6393 5.3347 3.1992 3.8424 6.6994 7.5418 4.3714 7.0385 5.4533 4.6047 2.0374 3.9509 1.3836 2.3404 3.115 3.6194 5.3773 4.2931 1.8572 0.2477 2.0524 -3.2795 -0.9476 0.5524 3.6177 2.8077 4.4257 4.115 4.7014 1.5524 1.0524 0.5524 0.0524 -2.9476 -2.4476 -1.4476 -3.9363 -4.1425 -2.5425 -3.1715 1.5524 -4.6806 -5.093 -2.2566 -5.6311 -5.8373 -1.4496 -2.1486 -0.5346 -1.2336 -0.4267 4.1706 2.3685 4.8634 3.8326 5.2148 5.1329 4.1569 5.8373 1.0524 4.6567 -3.0302 -2.3399 -0.865 -1.5552 -1.2576 -1.9358 -3.3194 -3.7901 1.8624 -4.5527 -5.2209 -6.0926 -6.4267 -1.5165 -2.6489 -0.0343 -1.1667 0.1406 8 8 8 8 8 8 8 8 8 8 3 5 3 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 10 10 11 12 13 14 16 18 20 20 23 23 24 28 29 30 30 31 33 34 35 36 16 17 17 18 16 27 24 25 19 27 2 5 3 15 18 19 23 25 24 28 29 31 32 33 34 32 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 744 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C608000000000005801FE00001E00100800000C1CE19F063DF0FFCC1600A0033667640082802D3112A009D8A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)-3-indolyl]ethylamino]-9-purinyl]oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,5<I>R</I>)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-(hydroxymethyl)-5-[6-[2-[1-(phenylmethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-[2-(1-benzylindol-3-yl)ethylamino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28N6O4/c34-14-21-23(35)24(36)27(37-21)33-16-31-22-25(29-15-30-26(22)33)28-11-10-18-13-32(12-17-6-2-1-3-7-17)20-9-5-4-8-19(18)20/h1-9,13,15-16,21,23-24,27,34-36H,10-12,14H2,(H,28,29,30)/t21-,23?,24?,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LTOYUYRDECAFNR-ANEXQRMUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.21720340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)C6C(C(C(O6)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)CCNC4=C5C(=NC=N4)N(C=N5)[C@H]6C(C([C@H](O6)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.21720340 37 4 2 2 0 0 0 0 1 -1