2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol

C32H47FN4O11S — CID 11993143

About 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol

2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol (PubChem CID 11993143) has the molecular formula C32H47FN4O11S and a molecular weight of 714.81 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol.

Molecular Properties

• Compound Name: 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
• PubChem CID: 11993143
• Molecular Formula: C32H47FN4O11S
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.29
• IUPAC Name: 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C25H32FN3O6S.C7H15NO5/c1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;1-8-4-6(11)5(10)3(2-9)13-7(4)12/h7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);3-12H,2H2,1H3/b12-11+;/t18-,19-;3-,4-,5-,6-,7-/m11/s1
• InChIKey: QHTKQGUMEWUPFA-ZAJJKIEJSA-N
• XLogP: 1.21
• TPSA: 221.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol?

The IUPAC name of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol (CID 11993143) is 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol.

What is the SMILES notation for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol?

The canonical SMILES for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)O)OC(C)(C)O1.CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol?

The InChIKey is QHTKQGUMEWUPFA-ZAJJKIEJSA-N. The full InChI is InChI=1S/C25H32FN3O6S.C7H15NO5/c1-15(2)22-20(12-11-18-13-19(14-21(30)31)35-25(3,4)34-18)23(16-7-9-17(26)10-8-16)28-24(27-22)29(5)36(6,32)33;1-8-4-6(11)5(10)3(2-9)13-7(4)12/h7-12,15,18-19H,13-14H2,1-6H3,(H,30,31);3-12H,2H2,1H3/b12-11+;/t18-,19-;3-,4-,5-,6-,7-/m11/s1.

What are the key properties of 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol?

2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol has a molecular weight of 714.81 g/mol, XLogP of 1.21, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid;(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol is sourced from PubChem (CID 11993143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).