68148897 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 16 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 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 23 23 24 25 26 26 27 27 28 28 29 21 22 13 15 12 36 14 37 16 39 13 17 18 18 19 17 21 20 21 20 40 41 24 25 43 13 14 30 31 15 32 16 33 34 35 19 38 20 23 25 24 26 27 42 28 44 29 45 29 46 47 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 2 1 2 2 1 1 1 1 1 2 1 1 12 3 13 14 30 3 1 13 2 6 12 31 1 1 14 4 12 15 32 3 1 15 2 14 16 33 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 5.7308 8.9994 11.3454 11.3491 9.9516 9.2751 9.2751 7.4629 6.5968 7.4629 3.7899 10.5374 9.5858 10.5391 9.5886 9.2812 8.3289 9.8587 8.3289 7.4629 6.5968 4.8648 3.957 3.2892 4.7617 3.6464 2.3107 2.6678 2 10.4393 10.0234 11.091 8.9764 8.9004 8.7333 11.9122 11.9151 10.4787 9.7611 6.9259 7.9998 5.2232 3.5397 4.0604 1.8966 2.4752 1.3933 -0.6734 0.8919 -0.2 1.9756 3.3934 -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 -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 -3.9834 -3.9834 -2.5762 -2.9386 0.6437 -1.7679 0.9778 -0.228 8 8 8 8 8 8 8 8 8 8 3 6 3 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 22 22 23 23 24 26 27 28 17 18 18 19 17 21 20 21 24 25 3 6 4 16 19 20 23 25 24 26 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 593 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162C480003C400000000000005801FE00001E04100800000C1CE1DF063DF1FFCD9608A0033667640082D02D711AB009D9BC3874988B78E2E0D9D19E640C6F9002DBC827F0B0820E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,5R)-2-[6-amino-2-(1H-indol-3-ylsulfanyl)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-[6-amino-2-(1H-indol-3-ylthio)-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>,5<I>R</I>)-2-[6-amino-2-(1<I>H</I>-indol-3-ylsulfanyl)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-amino-2-(1H-indol-3-ylsulfanyl)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-[6-azanyl-2-(1H-indol-3-ylsulfanyl)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,5R)-2-[6-amino-2-(1H-indol-3-ylthio)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18N6O4S/c19-15-12-16(24(7-21-12)17-14(27)13(26)10(6-25)28-17)23-18(22-15)29-11-5-20-9-4-2-1-3-8(9)11/h1-5,7,10,13-14,17,20,25-27H,6H2,(H2,19,22,23)/t10-,13?,14?,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBAQGFVGBGCWHZ-PLXTWVAHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.11102425 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18N6O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)SC3=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)SC3=NC(=C4C(=N3)N(C=N4)[C@H]5C(C([C@H](O5)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 181 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.11102425 29 4 2 2 0 0 0 0 1 -1