3017 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 16 15 8 8 8 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 1 1 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 2 1 1 1 1 1 1 1 2 2 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 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 5.0981 4.5981 5.4641 3.732 4.0981 7.1962 8.0622 8.9282 8.0622 9.7942 8.9282 6.3301 7.1962 6.3301 7.1962 2.866 4.5981 2 4.0981 9.4651 10.1042 10.3312 9.4842 8.3082 8.9282 9.5482 5.7932 7.8162 7.1962 6.5762 2.4675 3.2646 5.073 5.073 2.31 1.4631 1.69 3.5611 3.7881 4.635 0.9151 0.049 -0.451 0.549 -0.817 -0.451 1.049 -0.451 0.049 0.049 -1.451 0.049 1.549 1.049 2.549 0.049 -1.683 0.549 -2.549 -0.761 -0.4879 0.359 0.586 -1.451 -2.071 -1.451 1.359 2.549 3.169 2.549 -0.4259 -0.4259 -2.0815 -1.2845 1.086 0.859 0.0121 -2.239 -3.086 -2.859 8 8 8 8 8 8 6 6 7 7 12 13 9 12 9 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 307 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330024000000000000000000000000000000000002C0000000000000000018000001E00000020000D08A19702339496081110A001266264008080292122A0011820366C18802E0040C9C20414084E001AC040200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-[(6-methyl-2-propan-2-yl-4-pyrimidinyl)oxy]-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(6-methyl-2-propan-2-yl-pyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxy-(2-isopropyl-6-methyl-pyrimidin-4-yl)oxy-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHIVAFMUCKRCQO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.10105071 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H21N2O3PS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 304.10105071 19 0 0 0 0 0 0 0 1 -1