[(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 (2S)-2-amino-3-methylbutanoate

C15H20N4O8 — CID 167279276

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 (2S)-2-amino-3-methylbutanoate

[(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 (2S)-2-amino-3-methylbutanoate (PubChem CID 167279276) has the molecular formula C15H20N4O8 and a molecular weight of 384.35 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 (2S)-2-amino-3-methylbutanoate.

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 (2S)-2-amino-3-methylbutanoate
• PubChem CID: 167279276
• Molecular Formula: C15H20N4O8
• Molecular Weight: 384.35 g/mol
• Exact Mass: 384.13
• 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 (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21
• InChI: InChI=1S/C15H20N4O8/c1-6(2)9(16)13(20)24-5-7-10-11(27-15(22)26-10)12(25-7)19-4-3-8(18-23)17-14(19)21/h3-4,6-7,9-12,23H,5,16H2,1-2H3,(H,17,18,21)/t7-,9+,10-,11-,12-/m1/s1
• InChIKey: FABBDQYLZXGQJE-AWHZUTQYSA-N
• XLogP: -0.63
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.35
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
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 (2S)-2-amino-3-methylbutanoate?

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 (2S)-2-amino-3-methylbutanoate (CID 167279276) 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 (2S)-2-amino-3-methylbutanoate.

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 (2S)-2-amino-3-methylbutanoate?

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 (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21.

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 (2S)-2-amino-3-methylbutanoate?

The InChIKey is FABBDQYLZXGQJE-AWHZUTQYSA-N. The full InChI is InChI=1S/C15H20N4O8/c1-6(2)9(16)13(20)24-5-7-10-11(27-15(22)26-10)12(25-7)19-4-3-8(18-23)17-14(19)21/h3-4,6-7,9-12,23H,5,16H2,1-2H3,(H,17,18,21)/t7-,9+,10-,11-,12-/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 (2S)-2-amino-3-methylbutanoate?

[(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 (2S)-2-amino-3-methylbutanoate has a molecular weight of 384.35 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 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 (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 167279276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).