69936704 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 15 9 8 8 8 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 1 2 3 3 4 5 5 6 6 7 8 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 21 22 22 4 7 8 9 22 17 18 15 16 30 19 22 34 35 23 12 18 20 21 20 21 23 36 37 16 18 24 17 25 19 26 27 28 29 31 23 32 33 1 1 1 2 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 15 4 18 16 24 2 1 16 5 15 17 25 1 1 17 3 16 19 26 1 1 18 3 11 15 27 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 3.3548 3.3587 4.7208 4.2208 2.4608 3.5398 2.4888 3.8548 2.8548 8.7579 5.9809 6.7899 7.2899 9.2931 4.2208 3.4118 3.7208 5.0298 3.133 6.2899 7.5989 2.952 8.55 3.6684 3.3148 4.0023 5.4682 2.7024 2.619 2 5.9255 2.5213 2.438 2.4888 3.5448 9.8828 9.1642 2.5405 -3.9435 -0.4983 2.0405 0.7617 -2.2209 3.0405 3.4065 1.6745 -0.5254 0.7617 0.1739 1.7128 1.1218 1.0405 0.4527 -0.4983 0.4527 -1.3074 1.7128 0.7617 -3.0299 0.4527 1.322 1.0651 -1.0508 0.0143 -0.8614 -1.6541 0.3469 2.2144 -2.5839 -3.3766 3.6605 3.9435 0.9303 1.7283 8 8 8 8 8 5 5 6 6 11 11 12 13 13 15 16 17 18 12 20 21 20 21 4 5 19 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 481 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073BD02000000000000000000000000000162400000000000000000000000018000001F00180820000814E183060510064817102A400331348010800B1280A01540008800008358020088201E40000F0802130000F0300A0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxy-3-oxolanyl] dihydrogen phosphate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-2-(3-aminocarbonyl-1,2,4-triazol-1-yl)-5-(fluoranylmethoxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-5-(fluoromethoxymethyl)-4-hydroxy-tetrahydrofuran-3-yl] dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H14FN4O8P/c10-2-20-1-4-5(15)6(22-23(17,18)19)9(21-4)14-3-12-8(13-14)7(11)16/h3-6,9,15H,1-2H2,(H2,11,16)(H2,17,18,19)/t4-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XNKADOPRWMUXPE-MWKIOEHESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.05332858 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H14FN4O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1C2C(C(C(O2)COCF)O)OP(=O)(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)COCF)O)OP(=O)(O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.05332858 23 4 4 0 0 0 0 0 1 -1