16203667 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 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 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 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 24 24 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 32 33 16 17 14 41 15 42 18 44 23 26 16 19 20 20 21 19 23 22 23 22 34 28 29 50 34 55 56 34 57 58 15 16 35 17 36 37 18 38 39 40 21 43 22 25 26 45 46 27 29 47 48 28 30 31 49 32 51 33 52 33 53 54 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 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 1 1 2 2 1 1 1 1 1 2 1 1 14 2 16 15 35 2 1 15 3 14 17 36 1 1 16 1 6 14 37 1 1 17 1 15 18 38 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 10.7314 13.0774 13.0812 11.6837 7.4629 11.0072 11.0072 9.1949 8.3289 9.1949 3.7899 8.3289 7.4629 12.2694 12.2712 11.3178 11.3206 11.0133 10.061 11.5908 10.061 9.1949 8.3289 5.7308 4.8648 6.5968 3.957 3.2892 4.7617 3.6464 2.3107 2.6678 2 8.3289 12.1714 12.8231 11.7555 10.7084 10.6324 10.4653 13.6443 13.6471 12.2108 11.4931 6.1293 5.3323 6.1983 6.9954 5.2232 3.5397 4.0604 1.8966 2.4752 1.3933 7.792 8.8658 6.9259 7.4629 1.6419 0.55 2.7256 4.1434 0.0766 -0.1187 -1.7282 0.0766 -1.4234 -2.9234 -1.6214 -4.4234 -2.9234 1.1392 2.1392 0.8318 2.4499 3.4014 -0.4234 -0.9234 -1.4234 -1.9234 -0.4234 0.0766 -0.4234 -0.4234 -0.0183 -0.7626 -1.4122 0.9322 -0.5564 1.1384 0.3941 -3.4234 0.527 1.8568 0.3927 2.5479 3.8907 3.1113 0.8012 2.4724 -0.9234 4.7334 0.5515 0.5515 -0.8984 -0.8984 -1.8262 -2.1886 1.3937 -1.0179 1.7278 0.522 -4.7334 -4.7334 -3.2334 -2.3034 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 11 11 14 15 16 17 19 21 25 25 27 27 28 30 31 32 19 20 20 21 19 23 22 23 28 29 2 3 6 18 21 22 27 29 28 30 31 32 33 33 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 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 6 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 00000371E07BF800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-[2-(1H-indol-3-yl)ethoxy]-6-purinyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[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]-2-[2-(1<I>H</I>-indol-3-yl)ethoxy]purin-6-yl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-2-[2-(1H-indol-3-yl)ethoxy]purin-6-yl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N8O5/c22-20(23)26-17-14-18(29(9-25-14)19-16(32)15(31)13(8-30)34-19)28-21(27-17)33-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,30-32H,5-6,8H2,(H4,22,23,26,27,28)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDUQRAUYJHCRJD-NVQRDWNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.18696590 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N8O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)C5C(C(C(O5)CO)O)O)N=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 203 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.18696590 34 4 4 0 0 0 0 0 1 -1