[(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate

C14H15N3O8 — CID 171589349

About [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate

[(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate (PubChem CID 171589349) has the molecular formula C14H15N3O8 and a molecular weight of 354.29 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate
• PubChem CID: 171589349
• Molecular Formula: C14H15N3O8
• Molecular Weight: 354.29 g/mol
• Exact Mass: 354.09
• IUPAC Name: [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate
• SMILES: [2H][C@]1(COC(=O)C2CC2)O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21
• InChI: InChI=1S/C14H15N3O8/c18-12(6-1-2-6)22-5-7-9-10(25-14(20)24-9)11(23-7)17-4-3-8(16-21)15-13(17)19/h3-4,6-7,9-11,21H,1-2,5H2,(H,15,16,19)/t7-,9-,10-,11-/m1/s1/i7D
• InChIKey: PYISGOXWHLXOBJ-WSFDNKGISA-N
• XLogP: -0.20
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.29
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate (CID 171589349) is [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate is [2H][C@]1(COC(=O)C2CC2)O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate?

The InChIKey is PYISGOXWHLXOBJ-WSFDNKGISA-N. The full InChI is InChI=1S/C14H15N3O8/c18-12(6-1-2-6)22-5-7-9-10(25-14(20)24-9)11(23-7)17-4-3-8(16-21)15-13(17)19/h3-4,6-7,9-11,21H,1-2,5H2,(H,15,16,19)/t7-,9-,10-,11-/m1/s1/i7D.

What are the key properties of [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate?

[(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate has a molecular weight of 354.29 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-deuterio-6-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 171589349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).