[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

C23H30N3O9PS — CID 118221453

About [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 118221453) has the molecular formula C23H30N3O9PS and a molecular weight of 555.55 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• PubChem CID: 118221453
• Molecular Formula: C23H30N3O9PS
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.14
• IUPAC Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)(N[C@@H](C)C(=O)SC(C)C)Oc1ccccc1
• InChI: InChI=1S/C23H30N3O9PS/c1-14(2)37-22(29)15(3)25-36(31,35-17-8-6-5-7-9-17)32-13-19-18(33-16(4)27)12-21(34-19)26-11-10-20(28)24-23(26)30/h5-11,14-15,18-19,21H,12-13H2,1-4H3,(H,25,31)(H,24,28,30)/t15-,18-,19+,21+,36-/m0/s1
• InChIKey: UXKZZRWEJBCESI-OKWKWBJSSA-N
• XLogP: 2.61
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate (CID 118221453) is [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)(N[C@@H](C)C(=O)SC(C)C)Oc1ccccc1.

What is the InChIKey of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

The InChIKey is UXKZZRWEJBCESI-OKWKWBJSSA-N. The full InChI is InChI=1S/C23H30N3O9PS/c1-14(2)37-22(29)15(3)25-36(31,35-17-8-6-5-7-9-17)32-13-19-18(33-16(4)27)12-21(34-19)26-11-10-20(28)24-23(26)30/h5-11,14-15,18-19,21H,12-13H2,1-4H3,(H,25,31)(H,24,28,30)/t15-,18-,19+,21+,36-/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate?

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 555.55 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[[(2S)-1-oxo-1-propan-2-ylsulfanylpropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 118221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).