35685 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 8 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 13 13 13 15 15 15 16 16 16 17 17 17 18 18 19 19 19 12 14 18 36 9 11 15 11 13 16 10 14 17 10 11 12 14 19 10 12 18 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 2 1 1 1 2 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 3.732 2 9.1279 5.5443 7.1279 3.732 5.5443 2.866 4.5981 4.5981 6.1279 3.732 7.6279 2.866 5.855 7.6279 3.732 8.6279 2 7.0453 7.7356 6.4443 6.0476 5.2656 8.1648 7.9379 7.091 3.112 3.732 4.352 9.2105 8.5202 2.31 1.4631 1.69 9.7479 2 -1 -1.732 0.8047 -0 -1 -0.8047 0.5 0.5 -0.5 0 1 -0.866 -0.5 1.7552 0.866 -2 -0.866 1 -1.0781 -1.4766 1.5626 2.3446 1.9479 0.556 1.403 1.176 -2 -2.62 -2 -0.654 -0.2554 1.5369 1.31 0.4631 -1.732 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 9 9 9 11 10 14 10 11 12 14 10 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 391 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0000000000000000000000000000001600000002C0000000000000058018000001E00000800000808E1960603B0170C1200A8010770740080802D0710A0015001A854408258084048201400880807225000600000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-purine-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethylpurine-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-purine-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-[2-hydroxyethyl(methyl)amino]-1,3,7-trimethyl-xanthine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGNRRVAPHPANFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.13313942 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H17N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(N=C1N(C)CCO)N(C(=O)N(C2=O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.13313942 19 0 0 0 0 0 0 0 1 -1