propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate

C18H29FN3O9P — CID 126553704

About propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate (PubChem CID 126553704) has the molecular formula C18H29FN3O9P and a molecular weight of 481.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate
• PubChem CID: 126553704
• Molecular Formula: C18H29FN3O9P
• Molecular Weight: 481.41 g/mol
• Exact Mass: 481.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate
• SMILES: C=C[C@H](O)[C@@](F)(COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)O[C@H](CO)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H29FN3O9P/c1-6-13(24)18(19,31-15(9-23)22-8-7-14(25)20-17(22)27)10-29-32(5,28)21-12(4)16(26)30-11(2)3/h6-8,11-13,15,23-24H,1,9-10H2,2-5H3,(H,21,28)(H,20,25,27)/t12-,13-,15+,18+,32?/m0/s1
• InChIKey: SECZQPJKCHUWGP-PVTCTJQTSA-N
• XLogP: 0.03
• TPSA: 169.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.41
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate (CID 126553704) is propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate is C=C[C@H](O)[C@@](F)(COP(C)(=O)N[C@@H](C)C(=O)OC(C)C)O[C@H](CO)n1ccc(=O)[nH]c1=O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate?

The InChIKey is SECZQPJKCHUWGP-PVTCTJQTSA-N. The full InChI is InChI=1S/C18H29FN3O9P/c1-6-13(24)18(19,31-15(9-23)22-8-7-14(25)20-17(22)27)10-29-32(5,28)21-12(4)16(26)30-11(2)3/h6-8,11-13,15,23-24H,1,9-10H2,2-5H3,(H,21,28)(H,20,25,27)/t12-,13-,15+,18+,32?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate has a molecular weight of 481.41 g/mol, XLogP of 0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxypent-4-enoxy]-methylphosphoryl]amino]propanoate is sourced from PubChem (CID 126553704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).