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

C11H14FN2O13P3S2 — CID 122449751

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

[[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122449751) has the molecular formula C11H14FN2O13P3S2 and a molecular weight of 558.29 g/mol. Its IUPAC name is [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122449751
• Molecular Formula: C11H14FN2O13P3S2
• Molecular Weight: 558.29 g/mol
• Exact Mass: 557.91
• IUPAC Name: [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-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](n2cc(F)c(=S)[nH]c2=S)C(O)[C@H]1O
• InChI: InChI=1S/C11H14FN2O13P3S2/c1-2-11(4-24-29(20,21)27-30(22,23)26-28(17,18)19)7(16)6(15)9(25-11)14-3-5(12)8(31)13-10(14)32/h1,3,6-7,9,15-16H,4H2,(H,20,21)(H,22,23)(H,13,31,32)(H2,17,18,19)/t6?,7-,9-,11-/m1/s1
• InChIKey: MUNSSDWVTPKQAA-IRZXLPFCSA-N
• XLogP: 0.38
• TPSA: 230.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.29
LogP ≤ 5	0.38
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-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122449751) is [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-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](n2cc(F)c(=S)[nH]c2=S)C(O)[C@H]1O.

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

The InChIKey is MUNSSDWVTPKQAA-IRZXLPFCSA-N. The full InChI is InChI=1S/C11H14FN2O13P3S2/c1-2-11(4-24-29(20,21)27-30(22,23)26-28(17,18)19)7(16)6(15)9(25-11)14-3-5(12)8(31)13-10(14)32/h1,3,6-7,9,15-16H,4H2,(H,20,21)(H,22,23)(H,13,31,32)(H2,17,18,19)/t6?,7-,9-,11-/m1/s1.

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

[[(2R,3R,5R)-2-ethynyl-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 558.29 g/mol, XLogP of 0.38, 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-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122449751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).