10612 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 8 8 7 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 13 15 15 15 16 16 16 17 17 17 18 18 18 12 14 8 9 13 10 14 15 12 14 16 11 17 18 10 13 10 12 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 3.732 2 5.5443 3.732 2.866 7.1441 5.5443 4.5981 5.855 4.5981 6.8335 3.732 6.1279 2.866 3.732 2 8.1226 6.4763 5.8344 5.2411 6.854 7.4473 6.7479 3.112 3.732 4.352 2.31 1.4631 1.69 8.2505 8.7293 7.9948 6.9378 6.0622 6.0148 1.1718 -1.8282 -0.0234 -1.8282 -0.3281 2.0838 -1.6329 -0.3281 0.9271 -1.3282 1.1333 0.1719 -0.8281 -1.3282 -2.8282 0.1719 2.2901 2.8282 1.5468 1.0145 0.5137 1.046 -0.8281 -2.8282 -3.4482 -2.8282 0.7088 0.4819 -0.3651 1.6834 2.4179 2.8967 3.2422 3.2896 2.4141 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 7 7 8 8 8 13 10 14 12 14 10 13 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0000000000000000000000000000001600000002C0000000000000058018000001E00000000000808C1960407B0170C1000A8010771740080802D1710A0015001A85440804808404820140088080722C000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CMKUGKVVUUGBHJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.13822480 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.13822480 18 0 0 0 0 0 0 0 1 -1