155806 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 8 8 8 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 13 13 13 14 14 14 16 17 17 17 18 18 19 19 19 12 15 18 19 8 10 12 12 15 17 11 16 29 10 16 9 20 21 13 14 22 11 15 23 24 25 26 27 28 18 30 31 32 33 34 35 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 2 3.732 7.6279 3.732 2.866 5.5443 5.5443 3.732 2.866 4.5981 4.5981 2.866 2.866 2 3.732 6.1279 2 7.1279 8.6279 3.9441 4.3426 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 5.7369 2.31 1.4631 1.69 7.7105 7.0202 8.6279 9.2479 8.6279 -0.25 2.75 -0.116 -0.25 1.25 1.5547 -0.0547 -1.25 -1.75 0.25 1.25 0.25 -2.75 -1.25 1.75 0.75 1.75 0.75 -0.116 -1.8326 -1.1423 -1.13 -2.75 -3.37 -2.75 -0.7131 -0.94 -1.7869 2.144 2.2869 2.06 1.2131 0.9621 1.3606 -0.736 -0.116 0.504 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 10 11 10 12 12 15 11 16 10 16 11 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 374 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0000000000000000000000000000001600000002C0000000000000058018000001E00100000000D08E1970603B017C99400A8010770740480802D8710A0011101B85440824808404820150088081722D000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isobutyl-8-(methoxymethyl)-1-methyl-7H-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7<I>H</I>-purine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-isobutyl-8-(methoxymethyl)-1-methyl-7H-purine-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBLBCGUCPBXKOV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.13789045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 266.13789045 19 0 0 0 0 0 0 0 1 -1