67593010 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 41 42 43 44 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 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 6 -1 1 1 1 1 2 2 2 5 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 6 7 10 22 24 27 25 28 17 22 17 21 22 23 37 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 36 26 26 38 39 40 41 42 43 44 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 41 42 43 44 3.5 4.5 3.5 3.5 7.098 4.5 3.5 9.6961 7.9641 5.366 6.232 6.232 7.9641 7.098 4.5 2.5 5.366 4.5 2 5.366 6.232 6.232 7.098 8.8301 7.9641 8.8301 10.5622 8.8301 1.9174 2.6076 3.963 2.537 1.69 1.463 5.366 6.769 5.6951 9.367 10.2522 11.0991 10.8722 8.5201 9.367 9.1401 2.5 0.5 3.5 1.4999 1 -0.5 0.5 -0.5 -3.5 1 2.5 -0.5 -0.5 -2 2.5 2.5 2 3.5 3.3661 4 3.5 0.5 -1 -1 -2.5 -2 -1 -4 2.288 1.8894 3.81 3.6761 3.903 3.0561 4.62 3.81 -0.81 -2.31 -1.5369 -1.31 -0.4631 -4.5369 -4.31 -3.4631 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 14 14 15 15 18 20 24 25 17 21 23 24 23 25 17 18 20 21 26 26 -1 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800C5D206BFB596C8140AA80032677470C28829312AB009D83C3E6C988C2DE2E4F9D98424286B850EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-ethylsulfonyl-2-pyridyl)-sulfinato-carbamoyl]amino]-4,6-dimethoxy-pyrimidine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[(3-ethylsulfonyl-2-pyridinyl)-sulfinatoamino]-oxomethyl]amino]-4,6-dimethoxypyrimidine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinatocarbamoyl]amino]-4,6-dimethoxypyrimidine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinatocarbamoyl]amino]-4,6-dimethoxypyrimidine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-ethylsulfonylpyridin-2-yl)-sulfinato-carbamoyl]amino]-4,6-dimethoxy-pyrimidine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(3-esyl-2-pyridyl)-sulfinato-carbamoyl]amino]-4,6-dimethoxy-pyrimidine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17N5O7S2/c1-4-28(23,24)9-6-5-7-15-12(9)19(27(21)22)14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H,21,22)(H,16,17,18,20)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YHLIQYDGKSLIHN-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.04911521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H16N5O7S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCS(=O)(=O)C1=C(N=CC=C1)N(C(=O)NC2=NC(=CC(=N2)OC)OC)S(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.04911521 28 0 0 0 0 0 0 0 1 -1