[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16N3O13P3 — CID 121429182

About [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121429182) has the molecular formula C11H16N3O13P3 and a molecular weight of 491.18 g/mol. Its IUPAC name is [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121429182
• Molecular Formula: C11H16N3O13P3
• Molecular Weight: 491.18 g/mol
• Exact Mass: 490.99
• IUPAC Name: [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(N)nc2=O)=C[C@@H]1O
• InChI: InChI=1S/C11H16N3O13P3/c1-2-11(6-24-29(20,21)27-30(22,23)26-28(17,18)19)7(15)5-9(25-11)14-4-3-8(12)13-10(14)16/h2-5,7,15H,1,6H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t7-,11+/m0/s1
• InChIKey: PNOJUDWXHZJGCB-WRWORJQWSA-N
• XLogP: -0.72
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.18
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121429182) is [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(N)nc2=O)=C[C@@H]1O.

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

The InChIKey is PNOJUDWXHZJGCB-WRWORJQWSA-N. The full InChI is InChI=1S/C11H16N3O13P3/c1-2-11(6-24-29(20,21)27-30(22,23)26-28(17,18)19)7(15)5-9(25-11)14-4-3-8(12)13-10(14)16/h2-5,7,15H,1,6H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t7-,11+/m0/s1.

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

[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 491.18 g/mol, XLogP of -0.72, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121429182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).