71268022 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 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 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 20 20 20 21 21 21 22 23 24 24 25 25 26 27 27 28 28 29 29 30 12 14 11 37 13 38 15 40 12 16 17 17 18 16 23 19 20 43 19 23 22 24 47 12 13 31 32 14 33 15 34 35 36 18 39 19 21 41 42 22 44 45 26 46 25 27 26 28 48 29 49 30 50 30 51 52 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 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 11 2 12 13 31 3 1 12 1 5 11 32 1 1 13 3 14 11 33 2 1 14 1 13 15 34 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 9.8814 7.3434 8.6253 11.606 8.6192 8.6192 6.8069 6.8069 5.9409 4.9718 8.3434 8.9298 8.9326 9.8832 10.6932 7.673 9.2028 7.673 6.8069 5.9409 5.9409 5.0749 5.9409 4 3.5 4.1671 3.5 2.5 2.5 2 8.0629 8.3173 8.3204 10.4351 11.0408 10.2479 7.0344 9.0409 9.8228 12.1082 5.7288 5.3303 7.3439 6.153 6.5515 5.404 5.4333 4.0392 3.81 2.19 2.19 1.38 2.7022 3.2065 4.9644 3.8802 1.4443 -0.1652 1.6395 -1.3605 0.1395 -4.3492 3.2048 2.3948 4.0128 3.7022 4.2885 1.1395 0.6395 0.1395 -0.3605 -1.8605 -2.8605 -3.3605 1.1395 -4.5584 -3.6924 -2.9554 -5.4244 -3.6924 -5.4244 -4.5584 3.7577 2.2988 4.1109 3.4197 4.8019 4.72 3.744 5.4244 0.6395 4.2438 -1.2779 -1.9681 -1.6705 -3.4431 -2.7528 1.4495 -4.7633 -2.3487 -5.9614 -3.1554 -5.9614 -4.5584 8 8 8 8 8 8 8 8 8 8 3 5 5 5 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 18 22 24 24 25 25 27 28 29 16 17 17 18 16 23 19 23 22 24 2 5 3 15 18 19 26 25 27 26 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 588 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C1CE19F0635F0FFCD9600A0032663640082802D3112A009D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0820E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-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>,5<I>R</I>)-2-(hydroxymethyl)-5-[6-[2-(1<I>H</I>-indol-2-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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-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,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-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,4R,5R)-2-[6-[2-(1H-indol-2-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/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16+,17?,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BWURXSTZXPDZIH-SVMMFVHSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(N2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(N2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5C([C@H]([C@H](O5)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 2021.05.07 410.17025320 30 4 3 1 0 0 0 0 1 -1