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

C17H23N4O16P3 — CID 154007506

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

[[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154007506) has the molecular formula C17H23N4O16P3 and a molecular weight of 632.31 g/mol. Its IUPAC name is [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 154007506
• Molecular Formula: C17H23N4O16P3
• Molecular Weight: 632.31 g/mol
• Exact Mass: 632.03
• IUPAC Name: [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(=O)n([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H23N4O16P3/c18-16-11(8-33-7-10-3-1-2-4-12(10)21(24)25)6-20(17(23)19-16)15-5-13(22)14(35-15)9-34-39(29,30)37-40(31,32)36-38(26,27)28/h1-4,6,13-15,22H,5,7-9H2,(H,29,30)(H,31,32)(H2,18,19,23)(H2,26,27,28)/t13?,14-,15-/m1/s1
• InChIKey: YFJSEGJNEGOXEL-JVIGXAJISA-N
• XLogP: 0.44
• TPSA: 302.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.31
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154007506) is [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=O)n([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COCc1ccccc1[N+](=O)[O-].

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

The InChIKey is YFJSEGJNEGOXEL-JVIGXAJISA-N. The full InChI is InChI=1S/C17H23N4O16P3/c18-16-11(8-33-7-10-3-1-2-4-12(10)21(24)25)6-20(17(23)19-16)15-5-13(22)14(35-15)9-34-39(29,30)37-40(31,32)36-38(26,27)28/h1-4,6,13-15,22H,5,7-9H2,(H,29,30)(H,31,32)(H2,18,19,23)(H2,26,27,28)/t13?,14-,15-/m1/s1.

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

[[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 632.31 g/mol, XLogP of 0.44, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-[4-amino-5-[(2-nitrophenyl)methoxymethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).