68319978 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 55 56 57 58 59 60 61 8 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 22 22 22 23 23 23 24 25 26 26 28 28 29 30 30 31 31 32 32 33 34 34 34 35 35 35 14 16 13 42 15 43 17 46 27 34 27 14 18 19 19 20 18 25 21 22 49 21 25 24 28 51 14 15 36 37 16 38 17 39 40 41 20 44 21 23 27 45 24 47 48 26 50 29 52 29 30 31 32 53 33 54 33 55 56 35 57 58 59 60 61 1 1 1 1 1 1 1 1 1 1 2 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 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 13 2 14 15 36 3 1 14 1 7 13 37 1 1 15 3 13 16 38 3 1 16 1 15 17 39 1 1 22 10 23 27 45 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 55 56 57 58 59 60 61 9.8814 7.3434 8.6253 11.606 4.2088 5.0749 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 4.1671 5.0749 4 3.5 3.5 2.5 2.5 2 3.3428 2.4768 8.0629 8.3173 8.3204 10.4351 11.0408 10.2479 7.0344 9.0409 9.8228 5.9409 12.1082 6.153 6.5515 7.3439 5.404 5.4333 4.0392 3.81 2.19 2.19 1.38 3.7414 2.9443 2.1668 1.9399 2.7868 2.7022 3.2065 4.9644 3.8802 -1.8605 -0.3605 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 -2.9554 -1.3605 -4.5584 -3.6924 -5.4244 -3.6924 -5.4244 -4.5584 -1.3605 -1.8605 3.7577 2.2988 4.1109 3.4197 4.8019 4.72 3.744 5.4244 0.6395 -1.2405 4.2438 -3.4431 -2.7528 -1.6705 1.4495 -4.7633 -2.3487 -5.9614 -3.1554 -5.9614 -4.5584 -0.8855 -0.8855 -1.3235 -2.1705 -2.3974 8 8 8 8 8 8 8 8 8 8 3 5 3 5 8 8 5 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 11 12 12 13 14 15 16 18 20 22 24 26 28 28 29 30 31 32 18 19 19 20 18 25 21 25 24 28 2 7 3 17 20 21 10 26 29 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C3CE19F0637F8FFCD9600A80326F36C0082802D3112A009D9A1B874988B78F2C0D9F19F64086F9002DBC827FCF8E28E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]-3-(1H-indol-2-yl)propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2<I>S</I>)-2-[[9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1<I>H</I>-indol-2-yl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (2S)-2-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N6O6/c1-2-34-23(33)15(8-13-7-12-5-3-4-6-14(12)27-13)28-20-17-21(25-10-24-20)29(11-26-17)22-19(32)18(31)16(9-30)35-22/h3-7,10-11,15-16,18-19,22,27,30-32H,2,8-9H2,1H3,(H,24,25,28)/t15-,16+,18?,19?,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDMGNOMOLQLNRT-QNAIWLEQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.19138257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(CC1=CC2=CC=CC=C2N1)NC3=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 CCOC(=O)[C@H](CC1=CC2=CC=CC=C2N1)NC3=C4C(=NC=N3)N(C=N4)[C@H]5C(C([C@H](O5)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.19138257 35 5 3 2 0 0 0 0 1 -1