1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one

C19H31N3O8 — CID 167251593

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

1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 167251593) has the molecular formula C19H31N3O8 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-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-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• PubChem CID: 167251593
• Molecular Formula: C19H31N3O8
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.21
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one
• SMILES: CCC(CC)(OC)C(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C19H31N3O8/c1-6-19(7-2,26-5)16(23)27-10-11-13-14(30-18(3,4)29-13)15(28-11)22-9-8-12(21-25)20-17(22)24/h8-9,11,13-16,23,25H,6-7,10H2,1-5H3,(H,20,21,24)/t11-,13-,14-,15-,16?/m1/s1
• InChIKey: VVOQJKRFJYJGNJ-ALTVCHKUSA-N
• XLogP: 1.00
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-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-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 167251593) is 1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-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-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-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-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one is CCC(CC)(OC)C(O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@@H]2OC(C)(C)O[C@@H]21.

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

The InChIKey is VVOQJKRFJYJGNJ-ALTVCHKUSA-N. The full InChI is InChI=1S/C19H31N3O8/c1-6-19(7-2,26-5)16(23)27-10-11-13-14(30-18(3,4)29-13)15(28-11)22-9-8-12(21-25)20-17(22)24/h8-9,11,13-16,23,25H,6-7,10H2,1-5H3,(H,20,21,24)/t11-,13-,14-,15-,16?/m1/s1.

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

1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 429.47 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[(2-ethyl-1-hydroxy-2-methoxybutoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 167251593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).