[(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

C14H23N3O9P2 — CID 11751003

About [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11751003) has the molecular formula C14H23N3O9P2 and a molecular weight of 439.30 g/mol. Its IUPAC name is [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 11751003
• Molecular Formula: C14H23N3O9P2
• Molecular Weight: 439.30 g/mol
• Exact Mass: 439.09
• IUPAC Name: [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C[C@@H]2O1
• InChI: InChI=1S/C14H23N3O9P2/c1-17(2,3)7-8-22-27(19,20)26-28(21)23-10-12-11(25-28)9-13(24-12)16-6-4-5-15-14(16)18/h4-6,11-13H,7-10H2,1-3H3/t11-,12+,13+,28?/m0/s1
• InChIKey: PWIDEAKAFJKEGK-QDSMQDDISA-N
• XLogP: 0.26
• TPSA: 138.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.30
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11751003) is [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OP1(=O)OC[C@H]2O[C@@H](n3cccnc3=O)C[C@@H]2O1.

What is the InChIKey of [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PWIDEAKAFJKEGK-QDSMQDDISA-N. The full InChI is InChI=1S/C14H23N3O9P2/c1-17(2,3)7-8-22-27(19,20)26-28(21)23-10-12-11(25-28)9-13(24-12)16-6-4-5-15-14(16)18/h4-6,11-13H,7-10H2,1-3H3/t11-,12+,13+,28?/m0/s1.

What are the key properties of [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 439.30 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7aS)-2-oxo-6-(2-oxopyrimidin-1-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11751003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).