[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C15H24N2O17P2 — CID 1164

About [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 1164) has the molecular formula C15H24N2O17P2 and a molecular weight of 566.30 g/mol. Its IUPAC name is [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 1164
• Molecular Formula: C15H24N2O17P2
• Molecular Weight: 566.30 g/mol
• Exact Mass: 566.06
• IUPAC Name: [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C(O)CO)C(O)C3O)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)
• InChIKey: ZQLQOXLUCGXKHS-UHFFFAOYSA-N
• XLogP: -4.79
• TPSA: 296.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.30
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 1164) is [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C(O)CO)C(O)C3O)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is ZQLQOXLUCGXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25).

What are the key properties of [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?

[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 566.30 g/mol, XLogP of -4.79, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 1164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).