cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

C26H36FN5O9S — CID 11763421

About cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 11763421) has the molecular formula C26H36FN5O9S and a molecular weight of 613.67 g/mol. Its IUPAC name is cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 11763421
• Molecular Formula: C26H36FN5O9S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.22
• IUPAC Name: cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].N#C[N+](CO)(CO)CO
• InChI: InChI=1S/C22H28FN3O6S.C4H9N2O3/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;5-1-6(2-7,3-8)4-9/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);7-9H,2-4H2/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1
• InChIKey: FMJAKYAXWXQMJY-DHMAKVBVSA-M
• XLogP: -0.80
• TPSA: 228.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate (CID 11763421) is cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].N#C[N+](CO)(CO)CO.

What is the InChIKey of cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is FMJAKYAXWXQMJY-DHMAKVBVSA-M. The full InChI is InChI=1S/C22H28FN3O6S.C4H9N2O3/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;5-1-6(2-7,3-8)4-9/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);7-9H,2-4H2/q;+1/p-1/b10-9+;/t16-,17-;/m1./s1.

What are the key properties of cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate?

cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 613.67 g/mol, XLogP of -0.80, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyano-tris(hydroxymethyl)azanium;(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 11763421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).