[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate

C24H27F2N4O10P — CID 144827938

About [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate

[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate (PubChem CID 144827938) has the molecular formula C24H27F2N4O10P and a molecular weight of 600.47 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate
• PubChem CID: 144827938
• Molecular Formula: C24H27F2N4O10P
• Molecular Weight: 600.47 g/mol
• Exact Mass: 600.14
• IUPAC Name: [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@H]2CCOC2=O)Oc2ccccc2)O[C@@H](n2ccc(NC(C)=O)nc2=O)C1(F)F
• InChI: InChI=1S/C24H27F2N4O10P/c1-3-19(32)39-20-17(38-22(24(20,25)26)30-11-9-18(27-14(2)31)28-23(30)34)13-37-41(35,29-16-10-12-36-21(16)33)40-15-7-5-4-6-8-15/h4-9,11,16-17,20,22H,3,10,12-13H2,1-2H3,(H,29,35)(H,27,28,31,34)/t16-,17+,20+,22+,41-/m0/s1
• InChIKey: FWXPZMXCHRYETH-PZLQYEQBSA-N
• XLogP: 2.16
• TPSA: 173.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.47
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate?

The IUPAC name of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate (CID 144827938) is [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate.

What is the SMILES notation for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate?

The canonical SMILES for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate is CCC(=O)O[C@@H]1[C@@H](CO[P@@](=O)(N[C@H]2CCOC2=O)Oc2ccccc2)O[C@@H](n2ccc(NC(C)=O)nc2=O)C1(F)F.

What is the InChIKey of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate?

The InChIKey is FWXPZMXCHRYETH-PZLQYEQBSA-N. The full InChI is InChI=1S/C24H27F2N4O10P/c1-3-19(32)39-20-17(38-22(24(20,25)26)30-11-9-18(27-14(2)31)28-23(30)34)13-37-41(35,29-16-10-12-36-21(16)33)40-15-7-5-4-6-8-15/h4-9,11,16-17,20,22H,3,10,12-13H2,1-2H3,(H,29,35)(H,27,28,31,34)/t16-,17+,20+,22+,41-/m0/s1.

What are the key properties of [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate?

[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate has a molecular weight of 600.47 g/mol, XLogP of 2.16, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate is sourced from PubChem (CID 144827938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).