[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

C25H35FN3O10P — CID 174216056

About [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate

[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (PubChem CID 174216056) has the molecular formula C25H35FN3O10P and a molecular weight of 587.54 g/mol. Its IUPAC name is [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
• PubChem CID: 174216056
• Molecular Formula: C25H35FN3O10P
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.20
• IUPAC Name: [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate
• SMILES: CCC(=O)O[C@H]1CC(n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NC(C)C(OC)OC)Oc1cccc(CC)c1
• InChI: InChI=1S/C25H35FN3O10P/c1-6-16-9-8-10-17(11-16)39-40(33,28-15(3)24(34-4)35-5)36-14-20-19(38-22(30)7-2)12-21(37-20)29-13-18(26)23(31)27-25(29)32/h8-11,13,15,19-21,24H,6-7,12,14H2,1-5H3,(H,28,33)(H,27,31,32)/t15?,19-,20+,21?,40?/m0/s1
• InChIKey: GWDCELCGBSNMLX-RRBZEDNZSA-N
• XLogP: 2.65
• TPSA: 156.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The IUPAC name of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate (CID 174216056) is [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate.

What is the SMILES notation for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The canonical SMILES for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is CCC(=O)O[C@H]1CC(n2cc(F)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(NC(C)C(OC)OC)Oc1cccc(CC)c1.

What is the InChIKey of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

The InChIKey is GWDCELCGBSNMLX-RRBZEDNZSA-N. The full InChI is InChI=1S/C25H35FN3O10P/c1-6-16-9-8-10-17(11-16)39-40(33,28-15(3)24(34-4)35-5)36-14-20-19(38-22(30)7-2)12-21(37-20)29-13-18(26)23(31)27-25(29)32/h8-11,13,15,19-21,24H,6-7,12,14H2,1-5H3,(H,28,33)(H,27,31,32)/t15?,19-,20+,21?,40?/m0/s1.

What are the key properties of [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate?

[(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate has a molecular weight of 587.54 g/mol, XLogP of 2.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-[[(1,1-dimethoxypropan-2-ylamino)-(3-ethylphenoxy)phosphoryl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] propanoate is sourced from PubChem (CID 174216056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).