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

C12H16N4O8 — CID 167279275

About 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 167279275) has the molecular formula C12H16N4O8 and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• PubChem CID: 167279275
• Molecular Formula: C12H16N4O8
• Molecular Weight: 344.28 g/mol
• Exact Mass: 344.10
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• SMILES: CNC(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21
• InChI: InChI=1S/C12H16N4O8/c1-13-11(18)21-4-5-7-8(24-12(19)23-7)9(22-5)16-3-2-6(15-20)14-10(16)17/h2-3,5,7-9,11,13,18,20H,4H2,1H3,(H,14,15,17)/t5-,7-,8-,9-,11?/m1/s1
• InChIKey: ZQMFDUVZEMCYSU-LPQJYZDESA-N
• XLogP: -1.64
• TPSA: 153.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.28
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	4
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(methylamino)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(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 167279275) is 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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(methylamino)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(methylamino)methoxy]methyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one is CNC(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(=O)O[C@@H]21.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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 ZQMFDUVZEMCYSU-LPQJYZDESA-N. The full InChI is InChI=1S/C12H16N4O8/c1-13-11(18)21-4-5-7-8(24-12(19)23-7)9(22-5)16-3-2-6(15-20)14-10(16)17/h2-3,5,7-9,11,13,18,20H,4H2,1H3,(H,14,15,17)/t5-,7-,8-,9-,11?/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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(methylamino)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 344.28 g/mol, XLogP of -1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[[hydroxy(methylamino)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 167279275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).