[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H21FN3O14P3 — CID 163585285

About [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163585285) has the molecular formula C16H21FN3O14P3 and a molecular weight of 591.27 g/mol. Its IUPAC name is [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 163585285
• Molecular Formula: C16H21FN3O14P3
• Molecular Weight: 591.27 g/mol
• Exact Mass: 591.02
• IUPAC Name: [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1nc2c(ccn2[C@@H]2O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C#CCF)c(=O)[nH]1
• InChI: InChI=1S/C16H21FN3O14P3/c1-8(32-36(27,28)34-37(29,30)33-35(24,25)26)11-12(21)16(23,5-3-6-17)15(31-11)20-7-4-10-13(20)18-9(2)19-14(10)22/h4,7-8,11-12,15,21,23H,6H2,1-2H3,(H,27,28)(H,29,30)(H,18,19,22)(H2,24,25,26)/t8-,11+,12-,15+,16?/m0/s1
• InChIKey: WSQWLOZMDORDTA-MXJKSLESSA-N
• XLogP: -0.27
• TPSA: 260.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.27
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
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,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163585285) is [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1nc2c(ccn2[C@@H]2O[C@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C#CCF)c(=O)[nH]1.

What is the InChIKey of [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WSQWLOZMDORDTA-MXJKSLESSA-N. The full InChI is InChI=1S/C16H21FN3O14P3/c1-8(32-36(27,28)34-37(29,30)33-35(24,25)26)11-12(21)16(23,5-3-6-17)15(31-11)20-7-4-10-13(20)18-9(2)19-14(10)22/h4,7-8,11-12,15,21,23H,6H2,1-2H3,(H,27,28)(H,29,30)(H,18,19,22)(H2,24,25,26)/t8-,11+,12-,15+,16?/m0/s1.

What are the key properties of [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 591.27 g/mol, XLogP of -0.27, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,3S,5R)-4-(3-fluoroprop-1-ynyl)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163585285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).