3241703 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 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 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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 20 20 20 21 21 21 24 24 24 26 26 26 27 27 27 28 28 28 29 29 29 22 28 22 23 25 11 12 13 16 17 18 14 15 22 16 19 19 25 26 23 25 48 14 30 31 15 32 33 16 34 35 36 37 38 39 20 40 41 19 23 21 42 43 24 44 45 27 46 47 49 50 51 52 53 54 29 55 56 57 58 59 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10.1279 8.6279 3.732 2 7.6279 5.5443 8.6279 5.5443 3.732 2.866 7.1279 8.6279 7.1279 7.6279 9.1279 6.1279 5.855 4.5981 4.5981 6.8335 7.1441 9.1279 3.732 8.1226 2.866 3.732 8.4333 10.6279 11.6279 6.653 6.653 9.2105 8.5202 7.7105 7.0202 7.0453 7.7356 9.6028 9.6028 5.8344 5.2411 6.854 7.4473 7.1236 6.5303 8.1432 8.7364 2.3291 3.112 3.732 4.352 9.0226 8.6259 7.844 10.0453 10.7356 11.6279 12.2479 11.6279 -3.3334 -4.1994 2.1307 -0.8693 -0.7353 0.9354 -2.4674 -0.674 -0.8693 0.6307 -1.6014 -0.7353 0.1307 -2.4674 -1.6014 0.1307 1.886 0.6307 -0.3693 2.0922 3.0427 -3.3334 1.1307 3.2489 -0.3693 -1.8693 4.1994 -4.1994 -4.1994 -1.2028 -1.9999 -0.5233 -0.1247 0.3428 0.7413 -2.6794 -3.078 -1.9999 -1.2028 2.5056 1.9733 1.4725 2.0048 3.6624 3.13 2.6292 3.1616 0.9407 -1.8693 -2.4893 -1.8693 4.0068 4.7888 4.392 -4.4115 -4.81 -4.8194 -4.1994 -3.5794 8 8 8 8 8 8 8 8 8 8 6 6 8 8 9 9 10 10 18 18 16 18 16 19 19 25 23 25 19 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000002C5800000000000058018000001E00100000000808E1970603B817CC1400A80107707C0080802D0710A0015001B8544080480A40C8201C0088080722C000601000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-methyl-2,6-dioxo-7-pentyl-purin-8-yl)methyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(3-methyl-2,6-dioxo-7-pentyl-8-purinyl)methyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)methyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]methyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(7-amyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H30N6O4/c1-4-6-7-8-25-14(20-16-15(25)17(26)21-18(27)22(16)3)13-23-9-11-24(12-10-23)19(28)29-5-2/h4-13H2,1-3H3,(H,21,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTEGQDPHHLIIRG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.23285346 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H30N6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCN1C(=NC2=C1C(=O)NC(=O)N2C)CN3CCN(CC3)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.23285346 29 0 0 0 0 0 0 0 1 -1