(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane

C79H87F4N21O17S3 — CID 161333695

About (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane

(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane (PubChem CID 161333695) has the molecular formula C79H87F4N21O17S3 and a molecular weight of 1774.89 g/mol. Its IUPAC name is (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane.

Molecular Properties

• Compound Name: (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane
• PubChem CID: 161333695
• Molecular Formula: C79H87F4N21O17S3
• Molecular Weight: 1774.89 g/mol
• Exact Mass: 1773.57
• IUPAC Name: (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane
• SMILES: C.CC[C@H]1OC(O)(c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1C.CSc1nc(N)c2ncc(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)n2n1.CSc1nc(SC)c2ncc(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)n2n1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12.N
• InChI: InChI=1S/C27H25FN4O6S2.C26H24FN5O6S.C13H18FN5O2.C12H13FN6O3.CH4.H3N/c1-26(28)20(37-24(34)17-12-8-5-9-13-17)18(15-36-23(33)16-10-6-4-7-11-16)38-27(26,35)19-14-29-21-22(39-2)30-25(40-3)31-32(19)21;1-25(27)19(37-23(34)16-11-7-4-8-12-16)17(14-36-22(33)15-9-5-3-6-10-15)38-26(25,35)18-13-29-21-20(28)30-24(39-2)31-32(18)21;1-4-8-7(2)12(3,14)13(20,21-8)9-5-16-11-10(15)17-6-18-19(9)11;1-11(13)8(21)6(3-20)22-12(11,4-14)7-2-16-10-9(15)17-5-18-19(7)10;;/h4-14,18,20,35H,15H2,1-3H3;3-13,17,19,35H,14H2,1-2H3,(H2,28,30,31);5-8,20H,4H2,1-3H3,(H2,15,17,18);2,5-6,8,20-21H,3H2,1H3,(H2,15,17,18);1H4;1H3/t18-,20-,26-,27?;17-,19-,25-,26?;7-,8-,12-,13?;6-,8-,11-,12+;;/m1111../s1
• InChIKey: NJXWXVLWSVTCBD-AGHKDUFDSA-N
• XLogP: 7.43
• TPSA: 552.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.89
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane?

The IUPAC name of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane (CID 161333695) is (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane.

What is the SMILES notation for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane?

The canonical SMILES for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane is C.CC[C@H]1OC(O)(c2cnc3c(N)ncnn23)[C@](C)(F)[C@@H]1C.CSc1nc(N)c2ncc(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)n2n1.CSc1nc(SC)c2ncc(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)n2n1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12.N.

What is the InChIKey of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane?

The InChIKey is NJXWXVLWSVTCBD-AGHKDUFDSA-N. The full InChI is InChI=1S/C27H25FN4O6S2.C26H24FN5O6S.C13H18FN5O2.C12H13FN6O3.CH4.H3N/c1-26(28)20(37-24(34)17-12-8-5-9-13-17)18(15-36-23(33)16-10-6-4-7-11-16)38-27(26,35)19-14-29-21-22(39-2)30-25(40-3)31-32(19)21;1-25(27)19(37-23(34)16-11-7-4-8-12-16)17(14-36-22(33)15-9-5-3-6-10-15)38-26(25,35)18-13-29-21-20(28)30-24(39-2)31-32(18)21;1-4-8-7(2)12(3,14)13(20,21-8)9-5-16-11-10(15)17-6-18-19(9)11;1-11(13)8(21)6(3-20)22-12(11,4-14)7-2-16-10-9(15)17-5-18-19(7)10;;/h4-14,18,20,35H,15H2,1-3H3;3-13,17,19,35H,14H2,1-2H3,(H2,28,30,31);5-8,20H,4H2,1-3H3,(H2,15,17,18);2,5-6,8,20-21H,3H2,1H3,(H2,15,17,18);1H4;1H3/t18-,20-,26-,27?;17-,19-,25-,26?;7-,8-,12-,13?;6-,8-,11-,12+;;/m1111../s1.

What are the key properties of (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane?

(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane has a molecular weight of 1774.89 g/mol, XLogP of 7.43, 19 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-ol;(2R,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;[(2R,3R,4R)-5-(4-amino-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;azane;[(2R,3R,4R)-3-benzoyloxy-5-[2,4-bis(methylsulfanyl)imidazo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate;methane is sourced from PubChem (CID 161333695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).