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

C14H22N2O16P2 — CID 1165

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

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate (PubChem CID 1165) has the molecular formula C14H22N2O16P2 and a molecular weight of 536.28 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate.

Molecular Properties

• Compound Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate
• PubChem CID: 1165
• Molecular Formula: C14H22N2O16P2
• Molecular Weight: 536.28 g/mol
• Exact Mass: 536.04
• IUPAC Name: [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate
• SMILES: O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OCC(O)C(O)C3O)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)
• InChIKey: DQQDLYVHOTZLOR-UHFFFAOYSA-N
• XLogP: -4.15
• TPSA: 276.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.28
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate (CID 1165) is [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate.

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

The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate is O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OCC(O)C(O)C3O)C(O)C2O)c(=O)[nH]1.

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

The InChIKey is DQQDLYVHOTZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23).

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

[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate has a molecular weight of 536.28 g/mol, XLogP of -4.15, 8 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxan-2-yl) hydrogen phosphate is sourced from PubChem (CID 1165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).