[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H17N2O14P3 — CID 126586763

About [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 126586763) has the molecular formula C10H17N2O14P3 and a molecular weight of 482.17 g/mol. Its IUPAC name is [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 126586763
• Molecular Formula: C10H17N2O14P3
• Molecular Weight: 482.17 g/mol
• Exact Mass: 481.99
• IUPAC Name: [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@H]2C[C@H](CO)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C10H17N2O14P3/c13-4-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7-,9-/m1/s1
• InChIKey: VHASSJHYJSPPLB-ZXFLCMHBSA-N
• XLogP: -1.22
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.17
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 126586763) is [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@H]2C[C@H](CO)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.

What is the InChIKey of [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is VHASSJHYJSPPLB-ZXFLCMHBSA-N. The full InChI is InChI=1S/C10H17N2O14P3/c13-4-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)5-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7-,9-/m1/s1.

What are the key properties of [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 482.17 g/mol, XLogP of -1.22, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 126586763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).