methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate

C20H27FN3O9P — CID 174063541

About methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate (PubChem CID 174063541) has the molecular formula C20H27FN3O9P and a molecular weight of 503.42 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate
• PubChem CID: 174063541
• Molecular Formula: C20H27FN3O9P
• Molecular Weight: 503.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate
• SMILES: C=C/C=C\C(=C/C)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O
• InChI: InChI=1S/C20H27FN3O9P/c1-5-7-8-13(6-2)33-34(29,23-12(3)19(27)30-4)31-11-16-15(25)9-17(32-16)24-10-14(21)18(26)22-20(24)28/h5-8,10,12,15-17,25H,1,9,11H2,2-4H3,(H,23,29)(H,22,26,28)/b8-7-,13-6+/t12-,15?,16+,17+,34?/m0/s1
• InChIKey: KUOLYCFAKLDCQX-QDPWRVLASA-N
• XLogP: 1.26
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate (CID 174063541) is methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate is C=C/C=C\C(=C/C)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O.

What is the InChIKey of methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate?

The InChIKey is KUOLYCFAKLDCQX-QDPWRVLASA-N. The full InChI is InChI=1S/C20H27FN3O9P/c1-5-7-8-13(6-2)33-34(29,23-12(3)19(27)30-4)31-11-16-15(25)9-17(32-16)24-10-14(21)18(26)22-20(24)28/h5-8,10,12,15-17,25H,1,9,11H2,2-4H3,(H,23,29)(H,22,26,28)/b8-7-,13-6+/t12-,15?,16+,17+,34?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate has a molecular weight of 503.42 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174063541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).