69935525 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 4 4 5 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 21 21 21 3 6 7 8 16 17 14 15 29 18 21 34 35 22 11 17 19 20 19 20 22 36 37 15 17 23 16 24 18 25 26 27 28 30 22 31 32 33 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 3.3548 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 2.9734 4.0023 5.4682 2.7024 2.619 2 5.9255 2.4504 2.5876 3.4536 2.4888 3.5448 9.8828 9.1642 2.0837 -0.9551 1.5837 0.305 -2.6777 2.5837 2.9498 1.2177 -0.9822 0.305 -0.2828 1.256 0.6651 0.5837 -0.0041 -0.9551 -0.0041 -1.7641 1.256 0.305 -3.4867 -0.0041 0.8652 -0.4425 -1.5075 -0.4425 -1.3181 -2.1108 -0.1099 1.7576 -3.1223 -3.9883 -3.8511 3.2037 3.4867 0.4735 1.2715 8 8 8 8 8 5 5 6 6 10 10 11 12 12 14 15 16 17 11 19 20 19 20 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 00000371C073BC02000000000000000000000000000162400000000000000000000000018000001E00180820000814E183060710064817102A400331348010800B1280A01540008800008358020088201E40000F0802130000F0300A0000000000000000000000000000000000000000000000 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)-4-hydroxy-5-(methoxymethyl)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)-4-hydroxy-5-(methoxymethyl)-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)-4-hydroxy-5-(methoxymethyl)oxolan-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)-4-hydroxy-5-(methoxymethyl)oxolan-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-(methoxymethyl)-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)-4-hydroxy-5-(methoxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H15N4O8P/c1-19-2-4-5(14)6(21-22(16,17)18)9(20-4)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 NOYDLYSGWDSUMC-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 COCC1C(C(C(O1)N2C=NC(=N2)C(=O)N)OP(=O)(O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC(=N2)C(=O)N)OP(=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