69935554 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 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 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 20 20 21 5 6 7 8 16 17 14 20 15 29 18 34 35 22 11 17 19 21 19 21 22 36 37 15 17 23 16 24 18 25 26 27 28 30 31 32 33 22 1 1 1 2 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 1 14 3 17 15 23 2 1 15 4 14 16 24 1 1 16 2 15 18 25 1 1 17 2 10 14 26 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 7.1733 5.3122 2.7431 3.4154 6.5855 7.7611 7.9823 6.3643 6.5855 4.5032 5.3122 4.0032 5.1843 3.6942 4.0032 5.0032 4.5032 5.591 3.6942 2 5.0032 5.591 3.5972 3.3908 5.6156 3.9508 5.0338 5.7619 3.6676 3.1046 1.5851 1.5392 2.4149 8.3777 7.9175 5.5487 4.5677 -3.5032 -1.0386 -0.7296 -2.7987 -2.6942 -4.3122 -2.9154 -4.091 2.7925 0.5492 1.137 2.088 3.8106 -1.0386 -1.9897 -1.9897 -0.4508 -2.7987 1.137 -1.3987 2.088 2.897 -0.4262 -1.8927 -1.8927 -0.1693 -3.0705 -3.3947 -3.3651 0.9454 -0.938 -1.8136 -1.8595 -4.2474 -2.2988 4.3122 3.8754 8 8 8 8 8 5 5 6 6 10 10 11 12 12 14 15 16 17 11 19 21 19 21 3 4 18 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073BC02000000000000000000000000000162400000000000000000000000018000001E00180820000814E183060710064817102A400331348010800B1280A01540008800008358020088201F40000F0802130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-4-methoxy-2-oxolanyl]methyl 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>)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-5-(3-aminocarbonyl-1,2,4-triazol-1-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R,3R,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3-hydroxy-4-methoxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H15N4O8P/c1-19-6-5(14)4(2-20-22(16,17)18)21-9(6)13-3-11-8(12-13)7(10)15/h3-6,9,14H,2H2,1H3,(H2,10,15)(H2,16,17,18)/t4-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 POKDXVPNKNMPQU-MWKIOEHESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.06275045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H15N4O8P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1C(C(OC1N2C=NC(=N2)C(=O)N)COP(=O)(O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC(=N2)C(=O)N)COP(=O)(O)O)O 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 2021.05.07 338.06275045 22 4 4 0 0 0 0 0 1 -1