68319976 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 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 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 27 27 28 30 30 31 31 32 32 33 14 16 13 40 15 41 17 44 29 55 29 14 18 19 19 20 18 25 21 22 47 21 25 24 27 49 14 15 34 35 16 36 17 37 38 39 20 42 21 23 29 43 24 45 46 26 48 28 50 28 30 31 32 51 33 52 33 53 54 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 13 2 14 15 34 3 1 14 1 7 13 35 1 1 15 3 13 16 36 3 1 16 1 15 17 37 1 1 22 10 29 23 43 2 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 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 4 3.5 5.0749 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 5.9409 12.1082 6.153 6.5515 7.3439 5.404 5.4333 4.0392 3.81 2.19 2.19 1.38 3.6719 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 -4.5584 -3.6924 -1.3605 -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 -1.2405 4.2438 -3.4431 -2.7528 -1.6705 1.4495 -4.7633 -2.3487 -5.9614 -3.1554 -5.9614 -4.5584 -1.5505 8 8 8 8 8 8 8 8 8 8 3 5 3 5 8 8 6 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 27 27 28 30 31 32 18 19 19 20 18 25 21 25 24 27 2 7 3 17 20 21 10 26 28 28 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 2021.05.07 704 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 6 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 00000371E07BB800000000000000000000000000000162C480003C400000000000005801FE00001E00100800000C3CE19F0635F8FFCD9600A80326F36C0082802D3112A009D9A1B874988B78F2C0D9F19E64086F9002DBC827FCF8E28E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-6-purinyl]amino]-3-(1H-indol-2-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</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)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]purin-6-yl]amino]-3-(1H-indol-2-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N6O6/c28-7-14-16(29)17(30)20(33-14)27-9-24-15-18(22-8-23-19(15)27)26-13(21(31)32)6-11-5-10-3-1-2-4-12(10)25-11/h1-5,8-9,13-14,16-17,20,25,28-30H,6-7H2,(H,31,32)(H,22,23,26)/t13-,14-,16?,17?,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUTCVHFOJSPYOL-PFWDGPTMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.16008244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C=C(N2)CC(C(=O)O)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 C1=CC=C2C(=C1)C=C(N2)C[C@H](C(=O)O)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 2021.05.07 179 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.16008244 33 5 3 2 0 0 0 0 1 -1