69936705 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 15 9 8 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 20 20 6 20 30 20 14 15 12 27 13 28 16 19 9 15 17 18 17 18 19 33 34 13 14 21 15 22 16 23 24 25 26 29 19 31 32 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 4 13 14 21 1 1 13 5 15 12 22 2 1 14 3 12 16 23 1 1 15 3 8 13 24 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 6.8909 8.4732 5.0298 3.133 2.4608 6.3031 6.3031 4.2208 5.0298 3.7208 4.9019 3.7208 3.4118 4.7208 4.2208 5.3086 3.4118 4.7208 5.3086 7.8854 3.1085 2.9734 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8222 6.6387 8.4427 7.7145 5.2663 4.2853 -3.5554 -4.2599 -1.0909 -2.8509 -0.7818 -2.7464 2.7402 0.4969 1.0847 2.0358 3.7583 -2.0419 -1.0909 -2.0419 -0.5031 -2.8509 1.0847 2.0358 2.8448 -3.4509 -1.9449 -1.5293 -1.9449 -0.2216 -3.1227 -3.4469 -3.4173 -1.1967 0.8931 -4.1218 -3.1791 -2.8549 4.2599 3.8231 8 8 8 8 8 5 5 6 6 8 8 9 10 10 12 13 14 15 9 17 18 17 18 4 5 16 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C073B902000000000000000000000000000162400000000000000000000000018000001F08180820100814E183060510064817002A000331340010800B1280A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(fluoromethylphosphanyloxymethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(fluoromethylphosphinooxymethyl)-3,4-dihydroxy-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-5-(fluoromethylphosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(fluoromethylphosphanyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(fluoranylmethylphosphanyloxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(fluoromethylphosphinooxymethyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H14FN4O5P/c10-2-20-18-1-4-5(15)6(16)9(19-4)14-3-12-8(13-14)7(11)17/h3-6,9,15-16,20H,1-2H2,(H2,11,17)/t4-,5-,6-,9-,20?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DHXMYQDCBUEUOI-FUCPYMOESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.06858472 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H14FN4O5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1C2C(C(C(O2)COPCF)O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COPCF)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.06858472 20 4 4 0 0 0 0 0 1 -1