(6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C15H20N2O18P2-2 — CID 20657513

About (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

(6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 20657513) has the molecular formula C15H20N2O18P2-2 and a molecular weight of 578.27 g/mol. Its IUPAC name is (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 20657513
• Molecular Formula: C15H20N2O18P2-2
• Molecular Weight: 578.27 g/mol
• Exact Mass: 578.02
• IUPAC Name: (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: O=C(O)C1OC(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-2
• InChIKey: HDYANYHVCAPMJV-UHFFFAOYSA-L
• XLogP: -5.97
• TPSA: 319.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.27
LogP ≤ 5	-5.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 20657513) is (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is O=C(O)C1OC(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is HDYANYHVCAPMJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-2.

What are the key properties of (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

(6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 578.27 g/mol, XLogP of -5.97, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6-carboxy-3,4,5-trihydroxyoxan-2-yl) [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 20657513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).