44420924 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 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 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 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 18 19 20 23 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 14 16 13 37 15 38 22 25 14 18 19 19 20 17 40 41 18 22 17 42 21 22 21 48 49 27 28 50 14 15 33 34 16 35 17 36 20 39 21 24 25 43 44 26 28 45 46 27 29 30 47 31 51 32 52 32 53 54 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 13 2 14 15 33 1 1 14 1 5 13 34 1 1 15 3 13 16 35 1 1 16 1 15 17 36 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 10.7314 13.0774 13.0812 7.4629 11.0072 11.0072 11.6837 9.1949 10.0355 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 13.6443 13.6471 12.2108 11.4931 12.2899 9.8449 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 -0.6734 -0.8687 -2.4782 3.3934 -0.6734 2.8611 -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 0.0512 1.7224 -1.6734 3.9834 3.2635 3.451 -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 5 5 6 6 8 8 10 10 12 12 13 14 15 16 18 20 24 24 26 26 27 29 30 31 18 19 19 20 18 22 21 22 27 28 2 5 3 17 20 21 26 28 27 29 30 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 688 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BF800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F063DF0FFCD9600A0033667640482802DB112A009D9A03874988B78E2C0D9D19F64086FD003DBC827B0D0E30E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-5-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxamidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-5-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]-9-purinyl]-3,4-dihydroxy-2-oxolanecarboximidamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[6-amino-2-[2-(1<I>H</I>-indol-3-yl)ethoxy]purin-9-yl]-3,4-dihydroxyoxolane-2-carboximidamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-5-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-3,4-dihydroxyoxolane-2-carboximidamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-5-[6-azanyl-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-3,4-bis(oxidanyl)oxolane-2-carboximidamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,4R,5R)-5-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxamidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N8O4/c21-16(22)15-13(29)14(30)19(32-15)28-8-25-12-17(23)26-20(27-18(12)28)31-6-5-9-7-24-11-4-2-1-3-10(9)11/h1-4,7-8,13-15,19,24,29-30H,5-6H2,(H3,21,22)(H2,23,26,27)/t13-,14+,15-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWBHOELFSQMGIY-QCUYGVNKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.17640121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N8O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.4 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)C(=N)N)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)C(=N)N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.17640121 32 4 4 0 0 0 0 0 1 -1