1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one

C18H19N3O9 — CID 167279395

About 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one

1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 167279395) has the molecular formula C18H19N3O9 and a molecular weight of 421.36 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• PubChem CID: 167279395
• Molecular Formula: C18H19N3O9
• Molecular Weight: 421.36 g/mol
• Exact Mass: 421.11
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• SMILES: O=C1O[C@@H]2[C@H](O1)[C@@H](COC(O)OCc1ccccc1)O[C@H]2n1ccc(NO)nc1=O
• InChI: InChI=1S/C18H19N3O9/c22-16-19-12(20-25)6-7-21(16)15-14-13(29-18(24)30-14)11(28-15)9-27-17(23)26-8-10-4-2-1-3-5-10/h1-7,11,13-15,17,23,25H,8-9H2,(H,19,20,22)/t11-,13-,14-,15-,17?/m1/s1
• InChIKey: KMQBYQTZDBWYSD-WMSQIARESA-N
• XLogP: 0.36
• TPSA: 150.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.36
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 167279395) is 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one is O=C1O[C@@H]2[C@H](O1)[C@@H](COC(O)OCc1ccccc1)O[C@H]2n1ccc(NO)nc1=O.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one?

The InChIKey is KMQBYQTZDBWYSD-WMSQIARESA-N. The full InChI is InChI=1S/C18H19N3O9/c22-16-19-12(20-25)6-7-21(16)15-14-13(29-18(24)30-14)11(28-15)9-27-17(23)26-8-10-4-2-1-3-5-10/h1-7,11,13-15,17,23,25H,8-9H2,(H,19,20,22)/t11-,13-,14-,15-,17?/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one?

1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 421.36 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(phenylmethoxy)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 167279395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).