[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

C14H24N3O12P2- — CID 146160988

About [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 146160988) has the molecular formula C14H24N3O12P2- and a molecular weight of 488.30 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 146160988
• Molecular Formula: C14H24N3O12P2-
• Molecular Weight: 488.30 g/mol
• Exact Mass: 488.08
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O
• InChI: InChI=1S/C14H25N3O12P2/c1-17(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H2-,15,18,21,22,23,24,25)/p-1
• InChIKey: HLGXKBPFICLHPF-UHFFFAOYSA-M
• XLogP: -3.15
• TPSA: 212.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.30
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate (CID 146160988) is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O.

What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HLGXKBPFICLHPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N3O12P2/c1-17(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)16-5-4-10(18)15-14(16)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H2-,15,18,21,22,23,24,25)/p-1.

What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate?

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 488.30 g/mol, XLogP of -3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 146160988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).