ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

C25H33FN3O11P — CID 155540689

About ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate

ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (PubChem CID 155540689) has the molecular formula C25H33FN3O11P and a molecular weight of 601.52 g/mol. Its IUPAC name is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
• PubChem CID: 155540689
• Molecular Formula: C25H33FN3O11P
• Molecular Weight: 601.52 g/mol
• Exact Mass: 601.18
• IUPAC Name: ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate
• SMILES: CCOC(=O)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O
• InChI: InChI=1S/C25H33FN3O11P/c1-6-36-24(34)29-19(30)12-13-28(23(29)33)22-25(5,26)20(31)18(39-22)14-37-41(35,40-17-10-8-7-9-11-17)27-16(4)21(32)38-15(2)3/h7-13,15-16,18,20,22,31H,6,14H2,1-5H3,(H,27,35)/t16-,18+,20+,22+,25+,41-/m0/s1
• InChIKey: ZWKFPWBVHIHBOE-AHXYRNBVSA-N
• XLogP: 2.13
• TPSA: 173.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The IUPAC name of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate (CID 155540689) is ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The canonical SMILES for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is CCOC(=O)n1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O.

What is the InChIKey of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

The InChIKey is ZWKFPWBVHIHBOE-AHXYRNBVSA-N. The full InChI is InChI=1S/C25H33FN3O11P/c1-6-36-24(34)29-19(30)12-13-28(23(29)33)22-25(5,26)20(31)18(39-22)14-37-41(35,40-17-10-8-7-9-11-17)27-16(4)21(32)38-15(2)3/h7-13,15-16,18,20,22,31H,6,14H2,1-5H3,(H,27,35)/t16-,18+,20+,22+,25+,41-/m0/s1.

What are the key properties of ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate?

ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate has a molecular weight of 601.52 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 155540689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).