2-[(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]ethyl 2,2,2-trifluoroacetate

C13H12F3N3O8 — CID 167279255

About 2-[(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]ethyl 2,2,2-trifluoroacetate

2-[(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]ethyl 2,2,2-trifluoroacetate (PubChem CID 167279255) has the molecular formula C13H12F3N3O8 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-[(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]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[(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]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 167279255
• Molecular Formula: C13H12F3N3O8
• Molecular Weight: 395.25 g/mol
• Exact Mass: 395.06
• IUPAC Name: 2-[(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]ethyl 2,2,2-trifluoroacetate
• SMILES: O=C1O[C@@H]2[C@H](O1)[C@@H](CCOC(=O)C(F)(F)F)O[C@H]2n1ccc(NO)nc1=O
• InChI: InChI=1S/C13H12F3N3O8/c14-13(15,16)10(20)24-4-2-5-7-8(27-12(22)26-7)9(25-5)19-3-1-6(18-23)17-11(19)21/h1,3,5,7-9,23H,2,4H2,(H,17,18,21)/t5-,7-,8-,9-/m1/s1
• InChIKey: TYZRZZDCHIVQAQ-ZOQUXTDFSA-N
• XLogP: 0.34
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.25
LogP ≤ 5	0.34
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 2-[(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]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[(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]ethyl 2,2,2-trifluoroacetate (CID 167279255) is 2-[(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]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[(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]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[(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]ethyl 2,2,2-trifluoroacetate is O=C1O[C@@H]2[C@H](O1)[C@@H](CCOC(=O)C(F)(F)F)O[C@H]2n1ccc(NO)nc1=O.

What is the InChIKey of 2-[(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]ethyl 2,2,2-trifluoroacetate?

The InChIKey is TYZRZZDCHIVQAQ-ZOQUXTDFSA-N. The full InChI is InChI=1S/C13H12F3N3O8/c14-13(15,16)10(20)24-4-2-5-7-8(27-12(22)26-7)9(25-5)19-3-1-6(18-23)17-11(19)21/h1,3,5,7-9,23H,2,4H2,(H,17,18,21)/t5-,7-,8-,9-/m1/s1.

What are the key properties of 2-[(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]ethyl 2,2,2-trifluoroacetate?

2-[(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]ethyl 2,2,2-trifluoroacetate has a molecular weight of 395.25 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 167279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).