16203429 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 8 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 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 22 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 13 15 12 38 14 39 16 41 21 24 13 17 18 18 19 17 21 20 21 20 47 48 26 27 49 13 14 32 33 15 34 16 35 36 37 19 40 20 23 24 42 43 25 27 44 45 26 28 29 46 30 50 31 51 31 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 2 2 1 1 1 1 1 2 1 1 12 2 13 14 32 1 1 13 1 6 12 33 1 1 14 3 12 15 34 1 1 15 1 14 16 35 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 10.7314 13.0774 13.0812 11.6837 7.4629 11.0072 11.0072 9.1949 8.3289 9.1949 3.7899 12.2694 11.3178 12.2712 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 12.1714 11.7555 12.8231 10.7084 10.6324 10.4653 13.6443 13.6471 12.2108 11.4931 6.1293 5.3323 6.1983 6.9954 5.2232 8.658 9.7319 3.5397 4.0604 1.8966 2.4752 1.3933 0.8919 -0.2 1.9756 3.3934 -0.6734 -0.8687 -2.4782 -0.6734 -2.1734 -3.6734 -2.3714 0.3892 0.0818 1.3892 1.6999 2.6514 -1.1734 -1.6734 -2.1734 -2.6734 -1.1734 -0.6734 -1.1734 -1.1734 -0.7683 -1.5126 -2.1622 0.1822 -1.3064 0.3884 -0.3559 -0.223 -0.3573 1.1068 1.7979 3.1407 2.3613 0.0512 1.7224 -1.6734 3.9834 -0.1985 -0.1985 -1.6484 -1.6484 -2.5762 -3.9834 -3.9834 -2.9386 0.6437 -1.7679 0.9778 -0.228 8 8 8 8 8 8 8 8 8 8 5 6 5 6 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 11 11 12 13 14 15 17 19 23 23 25 25 26 28 29 30 17 18 18 19 17 21 20 21 26 27 2 6 3 16 19 20 25 27 26 28 29 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 619 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640082802D3112A009D9A03874988B78E2C0D9D19E64086FD003DBC827F0F0E30E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]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,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-2-[6-amino-2-[2-(1<I>H</I>-indol-3-yl)ethoxy]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,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]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,3R,4S,5R)-2-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N6O5/c21-17-14-18(26(9-23-14)19-16(29)15(28)13(8-27)31-19)25-20(24-17)30-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,27-29H,5-6,8H2,(H2,21,24,25)/t13-,15-,16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UIPASAROPWUJRQ-NVQRDWNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16516782 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.4 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.16516782 31 4 4 0 0 0 0 0 1 -1