[[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H15N2O14P3S — CID 122449754

About [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449754) has the molecular formula C11H15N2O14P3S and a molecular weight of 524.23 g/mol. Its IUPAC name is [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449754
• Molecular Formula: C11H15N2O14P3S
• Molecular Weight: 524.23 g/mol
• Exact Mass: 523.95
• IUPAC Name: [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=S)[nH]c2=O)C(O)[C@H]1O
• InChI: InChI=1S/C11H15N2O14P3S/c1-2-11(5-24-29(20,21)27-30(22,23)26-28(17,18)19)8(15)7(14)9(25-11)13-4-3-6(31)12-10(13)16/h1,3-4,7-9,14-15H,5H2,(H,20,21)(H,22,23)(H,12,16,31)(H2,17,18,19)/t7?,8-,9-,11-/m1/s1
• InChIKey: MMCCHYTYASJOFS-ILFLCMMHSA-N
• XLogP: -1.13
• TPSA: 247.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	524.23
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449754) is [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(=S)[nH]c2=O)C(O)[C@H]1O.

What is the InChIKey of [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is MMCCHYTYASJOFS-ILFLCMMHSA-N. The full InChI is InChI=1S/C11H15N2O14P3S/c1-2-11(5-24-29(20,21)27-30(22,23)26-28(17,18)19)8(15)7(14)9(25-11)13-4-3-6(31)12-10(13)16/h1,3-4,7-9,14-15H,5H2,(H,20,21)(H,22,23)(H,12,16,31)(H2,17,18,19)/t7?,8-,9-,11-/m1/s1.

What are the key properties of [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 524.23 g/mol, XLogP of -1.13, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).