[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H17FN3O13P3 — CID 138526598

About [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138526598) has the molecular formula C12H17FN3O13P3 and a molecular weight of 523.20 g/mol. Its IUPAC name is [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 138526598
• Molecular Formula: C12H17FN3O13P3
• Molecular Weight: 523.20 g/mol
• Exact Mass: 523.00
• IUPAC Name: [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2C(n3ccc(N)nc3=O)[C@]2(F)[C@@H]1O
• InChI: InChI=1S/C12H17FN3O13P3/c1-2-11(5-26-31(22,23)29-32(24,25)28-30(19,20)21)9(17)12(13)7(8(12)27-11)16-4-3-6(14)15-10(16)18/h2-4,7-9,17H,1,5H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t7?,8-,9+,11+,12+/m0/s1
• InChIKey: MHCNJJXCTNKXMA-ITNXPHTESA-N
• XLogP: -0.88
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.20
LogP ≤ 5	-0.88
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 [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138526598) is [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2C(n3ccc(N)nc3=O)[C@]2(F)[C@@H]1O.

What is the InChIKey of [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MHCNJJXCTNKXMA-ITNXPHTESA-N. The full InChI is InChI=1S/C12H17FN3O13P3/c1-2-11(5-26-31(22,23)29-32(24,25)28-30(19,20)21)9(17)12(13)7(8(12)27-11)16-4-3-6(14)15-10(16)18/h2-4,7-9,17H,1,5H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t7?,8-,9+,11+,12+/m0/s1.

What are the key properties of [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.20 g/mol, XLogP of -0.88, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138526598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).