10048546 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 19 21 22 22 22 23 23 23 24 24 25 26 26 27 28 29 29 30 30 31 31 32 12 14 11 38 13 39 15 41 12 16 18 18 19 16 25 20 22 45 20 25 27 28 50 12 13 17 33 14 34 15 35 36 37 19 21 40 20 42 23 43 44 24 46 47 26 28 48 27 29 30 49 31 51 32 52 32 53 54 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 11 2 12 13 17 1 1 12 1 5 11 33 1 1 13 3 11 14 34 1 1 14 1 13 15 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 54 7.4598 9.3052 9.8096 6.7638 7.7355 7.7355 5.9233 5.9233 5.0573 2.6164 8.9978 8.0462 8.9995 8.049 7.7416 6.7893 9.9978 8.3192 6.7893 5.9233 10.9978 5.0573 5.0573 4.1912 5.0573 4.0882 3.1097 3.2835 4.756 2.799 4.4454 3.4669 7.4337 9.5515 7.4368 8.3558 7.7643 9.9114 9.7458 8.9392 6.5733 11.6178 4.8452 4.4467 6.4602 5.2693 5.6678 4.5203 3.1556 2 5.3627 2.1923 4.8594 3.2743 3.4479 1.9937 4.5317 5.4171 1.6874 0.0779 1.8826 -1.1174 0.3826 -3.4492 2.9453 2.6379 3.9453 4.2559 5.2075 1.3826 2.9435 0.8826 0.3826 -0.1174 2.9418 -1.6174 -2.6174 -3.1174 1.3826 -4.1061 -4.3123 -2.7122 -4.8504 -5.2628 -5.8009 -6.0071 2.542 3.6628 4.354 5.2928 5.8271 1.8637 5.1484 0.8826 6.0071 2.9407 -1.0347 -1.725 -1.4273 -3.2 -2.5097 1.6926 -2.1056 -3.3823 -4.7225 -5.3907 -6.2624 -6.5964 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 7 7 9 9 10 10 11 12 13 14 16 19 24 24 26 26 27 29 30 31 16 18 18 19 16 25 20 25 27 28 2 5 3 15 19 20 26 28 27 29 30 31 32 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 720 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 5 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 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C5CE19F063DF0FFCD9600E01B3667640882802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-3-ethynyl-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-3-ethynyl-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)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>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-3-ethynyl-5-(hydroxymethyl)-2-[6-[2-(1<I>H</I>-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-3-ethynyl-5-(hydroxymethyl)-2-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4R,5R)-3-ethynyl-5-(hydroxymethyl)-2-[6-[2-(1H-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,3R,4R,5R)-3-ethynyl-2-[6-[2-(1H-indol-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/C22H22N6O4/c1-2-22(31)18(30)16(10-29)32-21(22)28-12-27-17-19(25-11-26-20(17)28)23-8-7-13-9-24-15-6-4-3-5-14(13)15/h1,3-6,9,11-12,16,18,21,24,29-31H,7-8,10H2,(H,23,25,26)/t16-,18-,21-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KWINNLCBEILFSY-LVOPCWDJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C#CC1(C(C(OC1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C#C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCC4=CNC5=CC=CC=C54)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.17025320 32 4 4 0 0 0 0 0 1 -1