[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

C22H31N3O9 — CID 54231499

About [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (PubChem CID 54231499) has the molecular formula C22H31N3O9 and a molecular weight of 481.50 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
• PubChem CID: 54231499
• Molecular Formula: C22H31N3O9
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.21
• IUPAC Name: [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate
• SMILES: C=Cc1cn([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)nc1NC(=O)OCCC(C)(C)OC
• InChI: InChI=1S/C22H31N3O9/c1-8-15-11-25(19-17(34-14(4)27)16(12(2)32-19)33-13(3)26)20(28)23-18(15)24-21(29)31-10-9-22(5,6)30-7/h8,11-12,16-17,19H,1,9-10H2,2-7H3,(H,23,24,28,29)/t12-,16-,17-,19-/m1/s1
• InChIKey: QJPDBFOXSIUYNY-MYFFOXHASA-N
• XLogP: 2.03
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate (CID 54231499) is [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is C=Cc1cn([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)nc1NC(=O)OCCC(C)(C)OC.

What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

The InChIKey is QJPDBFOXSIUYNY-MYFFOXHASA-N. The full InChI is InChI=1S/C22H31N3O9/c1-8-15-11-25(19-17(34-14(4)27)16(12(2)32-19)33-13(3)26)20(28)23-18(15)24-21(29)31-10-9-22(5,6)30-7/h8,11-12,16-17,19H,1,9-10H2,2-7H3,(H,23,24,28,29)/t12-,16-,17-,19-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate?

[(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate has a molecular weight of 481.50 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-[(3-methoxy-3-methylbutoxy)carbonylamino]-2-oxopyrimidin-1-yl]-2-methyloxolan-3-yl] acetate is sourced from PubChem (CID 54231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).