[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N3O14P3 — CID 72544084

About [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 72544084) has the molecular formula C10H16N3O14P3 and a molecular weight of 495.17 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 72544084
• Molecular Formula: C10H16N3O14P3
• Molecular Weight: 495.17 g/mol
• Exact Mass: 494.98
• IUPAC Name: [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C=O
• InChI: InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
• InChIKey: UIFNWSMURHAIJK-XLPZGREQSA-N
• XLogP: -1.37
• TPSA: 267.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.17
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 72544084) is [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C=O.

What is the InChIKey of [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UIFNWSMURHAIJK-XLPZGREQSA-N. The full InChI is InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 495.17 g/mol, XLogP of -1.37, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 72544084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).