[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H18F2N3O13P3 — CID 129281238

About [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129281238) has the molecular formula C13H18F2N3O13P3 and a molecular weight of 555.21 g/mol. Its IUPAC name is [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129281238
• Molecular Formula: C13H18F2N3O13P3
• Molecular Weight: 555.21 g/mol
• Exact Mass: 555.00
• IUPAC Name: [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#Cc1c(F)c(N)nc(=O)n1[C@@H]1O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@]1(C)F
• InChI: InChI=1S/C13H18F2N3O13P3/c1-4-6-7(14)10(16)17-12(20)18(6)11-13(3,15)9(19)8(28-11)5(2)29-33(24,25)31-34(26,27)30-32(21,22)23/h1,5,8-9,11,19H,2-3H3,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23)/t5-,8+,9-,11+,13+/m0/s1
• InChIKey: PYGGUBAKWCMOAT-STOIPPTESA-N
• XLogP: -0.34
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.21
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129281238) is [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C#Cc1c(F)c(N)nc(=O)n1[C@@H]1O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@]1(C)F.

What is the InChIKey of [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is PYGGUBAKWCMOAT-STOIPPTESA-N. The full InChI is InChI=1S/C13H18F2N3O13P3/c1-4-6-7(14)10(16)17-12(20)18(6)11-13(3,15)9(19)8(28-11)5(2)29-33(24,25)31-34(26,27)30-32(21,22)23/h1,5,8-9,11,19H,2-3H3,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23)/t5-,8+,9-,11+,13+/m0/s1.

What are the key properties of [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 555.21 g/mol, XLogP of -0.34, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,3S,4R,5R)-5-(4-amino-6-ethynyl-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129281238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).