propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H29FN3O10P — CID 118595978

About propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118595978) has the molecular formula C24H29FN3O10P and a molecular weight of 569.48 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118595978
• Molecular Formula: C24H29FN3O10P
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.16
• IUPAC Name: propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C=C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C24H29FN3O10P/c1-5-12-23(33)20(31)24(25,37-21(23)28-13-11-18(29)26-22(28)32)14-35-39(34,38-17-9-7-6-8-10-17)27-16(4)19(30)36-15(2)3/h6-13,15-16,20-21,31,33H,1,14H2,2-4H3,(H,27,34)(H,26,29,32)/t16?,20-,21?,23+,24+,39?/m0/s1
• InChIKey: LTHVFRJAVMLNMO-BIFMXNLZSA-N
• XLogP: 1.30
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
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 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118595978) is propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C=C[C@]1(O)C(n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1O.

What is the InChIKey of propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LTHVFRJAVMLNMO-BIFMXNLZSA-N. The full InChI is InChI=1S/C24H29FN3O10P/c1-5-12-23(33)20(31)24(25,37-21(23)28-13-11-18(29)26-22(28)32)14-35-39(34,38-17-9-7-6-8-10-17)27-16(4)19(30)36-15(2)3/h6-13,15-16,20-21,31,33H,1,14H2,2-4H3,(H,27,34)(H,26,29,32)/t16?,20-,21?,23+,24+,39?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 569.48 g/mol, XLogP of 1.30, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118595978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).