2153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 11 11 11 12 12 12 13 9 10 7 10 11 9 10 12 8 13 14 7 13 8 9 15 16 17 18 19 20 21 2 2 1 1 1 1 1 1 1 1 1 1 2 2 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 3.732 2 3.732 2.866 5.5443 5.5443 4.5981 4.5981 3.732 2.866 3.732 2 6.1279 5.7369 3.112 3.732 4.352 2.31 1.4631 1.69 6.7479 2 -1 -1 0.5 0.8047 -0.8047 -0.5 0.5 1 -0.5 -2 1 0 1.394 -2 -2.62 -2 1.5369 1.31 0.4631 -0 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 8 7 10 9 10 8 13 7 13 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C063B0000000000000000000000000000001600000002C0000000000000058018000001E0010000000080801960407B017C99000A8010771740080802D9710A0015181A854408048084048201400880807224000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-7H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 theophylline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFXYFBGIUFBOJW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.06472551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H8N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C(=O)N(C1=O)C)NC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.06472551 13 0 0 0 0 0 0 0 1 -1