29924574 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 9 -1 1 1 1 1 2 2 2 3 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 23 23 23 24 25 26 27 27 27 28 28 28 4 5 11 15 3 6 16 20 24 27 25 28 21 15 19 21 21 22 34 22 24 22 25 16 17 18 29 19 30 31 23 32 33 35 36 37 26 26 38 39 40 41 42 43 44 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 6 16 -1 1 1 11 -1 1 21 9 12 3 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 8.9282 10.6603 11.5263 9.4282 8.4282 9.7942 2.866 4.5981 7.1962 9.7942 8.0622 6.3301 4.5981 5.4641 9.7942 10.6603 11.5263 11.5263 10.6603 11.5263 7.1962 5.4641 12.3923 3.732 4.5981 3.732 2 3.732 12.0632 12.0632 10.6603 10.9157 11.3142 6.3301 12.0823 12.9292 12.7023 3.1951 2.31 1.4631 1.69 4.042 3.1951 3.422 0 -1 -1.5 -0.866 0.866 -1.5 -0.5 2.5 1 1.5 -0.5 -0.5 -0.5 1 0.5 -0 0.5 1.5 2 -2.5 0 0 -3 0 1.5 1 0 3 0.19 1.81 2.62 -2.3923 -3.0826 -1.12 -3.5369 -3.31 -2.4631 1.31 0.5369 0.31 -0.5369 3.5369 3.31 2.4631 5 8 8 1 8 8 8 8 8 8 8 8 8 8 2 10 10 11 13 13 14 14 15 16 17 18 24 25 3 15 19 21 22 24 22 25 16 17 18 19 26 26 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800E1D2063F9596C81402A00030676470CAD8793122A009D83C3E6C998C2DE2C4F9D98424286B800EC8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-[(R)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4,6-dimethoxy-2-pyrimidinyl)-N'-[[3-[(R)-ethoxysulfinyl]-2-pyridinyl]sulfonyl]carbamimidate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4,6-dimethoxypyrimidin-2-yl)-<I>N</I>&apos;-[3-[(<I>R</I>)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-[(R)-ethoxysulfinyl]pyridin-2-yl]sulfonylcarbamimidate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4,6-dimethoxypyrimidin-2-yl)-N'-[3-[(R)-ethoxysulfinyl]pyridin-2-yl]sulfonyl-carbamimidate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4,6-dimethoxypyrimidin-2-yl)-N'-[[3-[(R)-ethoxysulfinyl]-2-pyridyl]sulfonyl]carbamimidate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17N5O7S2/c1-4-26-27(21)9-6-5-7-15-12(9)28(22,23)19-14(20)18-13-16-10(24-2)8-11(17-13)25-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1/t27-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 URJYLLNGWZHWIC-HHHXNRCGSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 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 CCOS(=O)C1=C(N=CC=C1)S(=O)(=O)N=C(NC2=NC(=CC(=N2)OC)OC)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO[S@@](=O)C1=C(N=CC=C1)S(=O)(=O)N=C(NC2=NC(=CC(=N2)OC)OC)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.04911521 28 1 1 0 1 0 1 0 1 -1