propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate

C17H23FN3O9P — CID 163715497

About propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate

propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate (PubChem CID 163715497) has the molecular formula C17H23FN3O9P and a molecular weight of 463.36 g/mol. Its IUPAC name is propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate.

Molecular Properties

• Compound Name: propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate
• PubChem CID: 163715497
• Molecular Formula: C17H23FN3O9P
• Molecular Weight: 463.36 g/mol
• Exact Mass: 463.12
• IUPAC Name: propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate
• SMILES: CC(C)OC(=O)C[C@H](F)CO[P@@]1(=O)OC2[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(N)C23O1
• InChI: InChI=1S/C17H23FN3O9P/c1-8(2)27-11(23)6-9(18)7-26-31(25)29-13-12-17(13,30-31)16(3,19)14(28-12)21-5-4-10(22)20-15(21)24/h4-5,8-9,12-14H,6-7,19H2,1-3H3,(H,20,22,24)/t9-,12+,13?,14+,16-,17?,31-/m0/s1
• InChIKey: KMYZSVVROWEUGF-ZBCFFDAQSA-N
• XLogP: 0.12
• TPSA: 161.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate?

The IUPAC name of propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate (CID 163715497) is propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate.

What is the SMILES notation for propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate?

The canonical SMILES for propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate is CC(C)OC(=O)C[C@H](F)CO[P@@]1(=O)OC2[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@](C)(N)C23O1.

What is the InChIKey of propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate?

The InChIKey is KMYZSVVROWEUGF-ZBCFFDAQSA-N. The full InChI is InChI=1S/C17H23FN3O9P/c1-8(2)27-11(23)6-9(18)7-26-31(25)29-13-12-17(13,30-31)16(3,19)14(28-12)21-5-4-10(22)20-15(21)24/h4-5,8-9,12-14H,6-7,19H2,1-3H3,(H,20,22,24)/t9-,12+,13?,14+,16-,17?,31-/m0/s1.

What are the key properties of propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate?

propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate has a molecular weight of 463.36 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate is sourced from PubChem (CID 163715497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).