[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate

C14H13N3O8 — CID 167279349

About [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate

[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate (PubChem CID 167279349) has the molecular formula C14H13N3O8 and a molecular weight of 351.27 g/mol. Its IUPAC name is [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate.

Molecular Properties

• Compound Name: [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate
• PubChem CID: 167279349
• Molecular Formula: C14H13N3O8
• Molecular Weight: 351.27 g/mol
• Exact Mass: 351.07
• IUPAC Name: [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate
• SMILES: CC#CC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H]3OC(=O)O[C@H]32)c(=O)n1
• InChI: InChI=1S/C14H13N3O8/c1-2-3-9(19)25-16-8-4-5-17(13(20)15-8)12-11-10(7(6-18)22-12)23-14(21)24-11/h4-5,7,10-12,18H,6H2,1H3,(H,15,16,20)/t7-,10-,11-,12-/m1/s1
• InChIKey: PLQMSHBLNNCHHY-FAQVLOEFSA-N
• XLogP: -1.07
• TPSA: 138.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.27
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate?

The IUPAC name of [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate (CID 167279349) is [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate.

What is the SMILES notation for [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate?

The canonical SMILES for [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate is CC#CC(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H]3OC(=O)O[C@H]32)c(=O)n1.

What is the InChIKey of [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate?

The InChIKey is PLQMSHBLNNCHHY-FAQVLOEFSA-N. The full InChI is InChI=1S/C14H13N3O8/c1-2-3-9(19)25-16-8-4-5-17(13(20)15-8)12-11-10(7(6-18)22-12)23-14(21)24-11/h4-5,7,10-12,18H,6H2,1H3,(H,15,16,20)/t7-,10-,11-,12-/m1/s1.

What are the key properties of [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate?

[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate has a molecular weight of 351.27 g/mol, XLogP of -1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] but-2-ynoate is sourced from PubChem (CID 167279349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).