[(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 4-methoxybenzoate

C18H17N3O9 — CID 167279270

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 4-methoxybenzoate

[(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 4-methoxybenzoate (PubChem CID 167279270) has the molecular formula C18H17N3O9 and a molecular weight of 419.35 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 4-methoxybenzoate.

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 4-methoxybenzoate
• PubChem CID: 167279270
• Molecular Formula: C18H17N3O9
• Molecular Weight: 419.35 g/mol
• Exact Mass: 419.10
• 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 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NO)nc3=O)[C@@H]3OC(=O)O[C@@H]32)cc1
• InChI: InChI=1S/C18H17N3O9/c1-26-10-4-2-9(3-5-10)16(22)27-8-11-13-14(30-18(24)29-13)15(28-11)21-7-6-12(20-25)19-17(21)23/h2-7,11,13-15,25H,8H2,1H3,(H,19,20,23)/t11-,13-,14-,15-/m1/s1
• InChIKey: ISXZWIUIWSXLIR-NMFUWQPSSA-N
• XLogP: 0.71
• TPSA: 147.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.35
LogP ≤ 5	0.71
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 4-methoxybenzoate?

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 4-methoxybenzoate (CID 167279270) 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 4-methoxybenzoate.

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 4-methoxybenzoate?

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 4-methoxybenzoate is COc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(NO)nc3=O)[C@@H]3OC(=O)O[C@@H]32)cc1.

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 4-methoxybenzoate?

The InChIKey is ISXZWIUIWSXLIR-NMFUWQPSSA-N. The full InChI is InChI=1S/C18H17N3O9/c1-26-10-4-2-9(3-5-10)16(22)27-8-11-13-14(30-18(24)29-13)15(28-11)21-7-6-12(20-25)19-17(21)23/h2-7,11,13-15,25H,8H2,1H3,(H,19,20,23)/t11-,13-,14-,15-/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 4-methoxybenzoate?

[(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 4-methoxybenzoate has a molecular weight of 419.35 g/mol, XLogP of 0.71, 6 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 4-methoxybenzoate is sourced from PubChem (CID 167279270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).