[[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16FN2O13P3S2 — CID 122453651

About [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122453651) has the molecular formula C10H16FN2O13P3S2 and a molecular weight of 548.29 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122453651
• Molecular Formula: C10H16FN2O13P3S2
• Molecular Weight: 548.29 g/mol
• Exact Mass: 547.93
• IUPAC Name: [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@]1(CF)O[C@@H](n2ccc(=S)[nH]c2=S)[C@@H](O)C1O
• InChI: InChI=1S/C10H16FN2O13P3S2/c11-3-10(4-23-28(19,20)26-29(21,22)25-27(16,17)18)7(15)6(14)8(24-10)13-2-1-5(30)12-9(13)31/h1-2,6-8,14-15H,3-4H2,(H,19,20)(H,21,22)(H,12,30,31)(H2,16,17,18)/t6-,7?,8+,10+/m0/s1
• InChIKey: IMHALMKSZLUFBO-JIDVSUIFSA-N
• XLogP: 0.58
• TPSA: 230.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.29
LogP ≤ 5	0.58
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'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122453651) is [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@]1(CF)O[C@@H](n2ccc(=S)[nH]c2=S)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is IMHALMKSZLUFBO-JIDVSUIFSA-N. The full InChI is InChI=1S/C10H16FN2O13P3S2/c11-3-10(4-23-28(19,20)26-29(21,22)25-27(16,17)18)7(15)6(14)8(24-10)13-2-1-5(30)12-9(13)31/h1-2,6-8,14-15H,3-4H2,(H,19,20)(H,21,22)(H,12,30,31)(H2,16,17,18)/t6-,7?,8+,10+/m0/s1.

What are the key properties of [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 548.29 g/mol, XLogP of 0.58, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122453651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).