3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

C18H26FN3O9 — CID 177261086

About 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 177261086) has the molecular formula C18H26FN3O9 and a molecular weight of 447.42 g/mol. Its IUPAC name is 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
• PubChem CID: 177261086
• Molecular Formula: C18H26FN3O9
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.17
• IUPAC Name: 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
• SMILES: CNCCCOC(=O)n1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](O)[C@H]2O)c1=O
• InChI: InChI=1S/C18H26FN3O9/c1-10(2)15(26)30-9-18(19)13(25)12(24)14(31-18)21-7-5-11(23)22(16(21)27)17(28)29-8-4-6-20-3/h5,7,10,12-14,20,24-25H,4,6,8-9H2,1-3H3/t12-,13+,14-,18-/m1/s1
• InChIKey: YGRVHTKMBFTIPA-KYZVSKTDSA-N
• XLogP: -1.28
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The IUPAC name of 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (CID 177261086) is 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

What is the SMILES notation for 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The canonical SMILES for 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is CNCCCOC(=O)n1c(=O)ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](O)[C@H]2O)c1=O.

What is the InChIKey of 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The InChIKey is YGRVHTKMBFTIPA-KYZVSKTDSA-N. The full InChI is InChI=1S/C18H26FN3O9/c1-10(2)15(26)30-9-18(19)13(25)12(24)14(31-18)21-7-5-11(23)22(16(21)27)17(28)29-8-4-6-20-3/h5,7,10,12-14,20,24-25H,4,6,8-9H2,1-3H3/t12-,13+,14-,18-/m1/s1.

What are the key properties of 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 447.42 g/mol, XLogP of -1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(methylamino)propyl 3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 177261086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).