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

C10H14F3N2O12P3S2 — CID 122449804

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

[[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449804) has the molecular formula C10H14F3N2O12P3S2 and a molecular weight of 568.27 g/mol. Its IUPAC name is [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449804
• Molecular Formula: C10H14F3N2O12P3S2
• Molecular Weight: 568.27 g/mol
• Exact Mass: 567.92
• IUPAC Name: [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=S)[nH]c2=S)C(O)(CF)[C@H]1F
• InChI: InChI=1S/C10H14F3N2O12P3S2/c11-3-10(16)6(13)5(25-8(10)15-1-4(12)7(31)14-9(15)32)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,5-6,8,16H,2-3H2,(H,20,21)(H,22,23)(H,14,31,32)(H2,17,18,19)/t5-,6+,8-,10?/m1/s1
• InChIKey: WABHGUUDXFDNQJ-CJKIYUCSSA-N
• XLogP: 1.69
• TPSA: 210.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.27
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449804) is [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(F)c(=S)[nH]c2=S)C(O)(CF)[C@H]1F.

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

The InChIKey is WABHGUUDXFDNQJ-CJKIYUCSSA-N. The full InChI is InChI=1S/C10H14F3N2O12P3S2/c11-3-10(16)6(13)5(25-8(10)15-1-4(12)7(31)14-9(15)32)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,5-6,8,16H,2-3H2,(H,20,21)(H,22,23)(H,14,31,32)(H2,17,18,19)/t5-,6+,8-,10?/m1/s1.

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

[[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 568.27 g/mol, XLogP of 1.69, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).