[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate

C16H14N4O8 — CID 167279104

About [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate (PubChem CID 167279104) has the molecular formula C16H14N4O8 and a molecular weight of 390.31 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
• PubChem CID: 167279104
• Molecular Formula: C16H14N4O8
• Molecular Weight: 390.31 g/mol
• Exact Mass: 390.08
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
• SMILES: O=C1O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1cccnc1)O[C@H]2n1ccc(NO)nc1=O
• InChI: InChI=1S/C16H14N4O8/c21-14(8-2-1-4-17-6-8)25-7-9-11-12(28-16(23)27-11)13(26-9)20-5-3-10(19-24)18-15(20)22/h1-6,9,11-13,24H,7H2,(H,18,19,22)/t9-,11-,12-,13-/m1/s1
• InChIKey: GAXQYTZGXJAKSB-OJAKKHQRSA-N
• XLogP: 0.10
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.31
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate (CID 167279104) is [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate is O=C1O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1cccnc1)O[C@H]2n1ccc(NO)nc1=O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?

The InChIKey is GAXQYTZGXJAKSB-OJAKKHQRSA-N. The full InChI is InChI=1S/C16H14N4O8/c21-14(8-2-1-4-17-6-8)25-7-9-11-12(28-16(23)27-11)13(26-9)20-5-3-10(19-24)18-15(20)22/h1-6,9,11-13,24H,7H2,(H,18,19,22)/t9-,11-,12-,13-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate?

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 167279104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).