[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C30H40F12N7O40P9S4 — CID 159497305

About [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 159497305) has the molecular formula C30H40F12N7O40P9S4 and a molecular weight of 1773.67 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 159497305
• Molecular Formula: C30H40F12N7O40P9S4
• Molecular Weight: 1773.67 g/mol
• Exact Mass: 1772.76
• IUPAC Name: [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C(F)(F)F)cc1F.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)(C(F)(F)F)[C@H]1O.O=c1[nH]c(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C(F)(F)F)cc1F
• InChI: InChI=1S/C10H14F4N3O13P3S.C10H13F4N2O14P3S.C10H13F4N2O13P3S2/c11-3-1-17(8(34)16-6(3)15)7-9(19,10(12,13)14)5(18)4(28-7)2-27-32(23,24)30-33(25,26)29-31(20,21)22;11-3-1-16(8(34)15-6(3)18)7-9(19,10(12,13)14)5(17)4(28-7)2-27-32(23,24)30-33(25,26)29-31(20,21)22;11-3-1-16(8(34)15-6(3)33)7-9(18,10(12,13)14)5(17)4(27-7)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7,18-19H,2H2,(H,23,24)(H,25,26)(H2,15,16,34)(H2,20,21,22);1,4-5,7,17,19H,2H2,(H,23,24)(H,25,26)(H,15,18,34)(H2,20,21,22);1,4-5,7,17-18H,2H2,(H,22,23)(H,24,25)(H,15,33,34)(H2,19,20,21)/t3*4-,5+,7-,9?/m111/s1
• InChIKey: LYYFKPMQTCOHCO-UKDAXMQASA-N
• XLogP: 1.48
• TPSA: 730.88 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.67
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

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)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 159497305) is [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C(F)(F)F)cc1F.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)(C(F)(F)F)[C@H]1O.O=c1[nH]c(=S)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)C(F)(F)F)cc1F.

What is the InChIKey of [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LYYFKPMQTCOHCO-UKDAXMQASA-N. The full InChI is InChI=1S/C10H14F4N3O13P3S.C10H13F4N2O14P3S.C10H13F4N2O13P3S2/c11-3-1-17(8(34)16-6(3)15)7-9(19,10(12,13)14)5(18)4(28-7)2-27-32(23,24)30-33(25,26)29-31(20,21)22;11-3-1-16(8(34)15-6(3)18)7-9(19,10(12,13)14)5(17)4(28-7)2-27-32(23,24)30-33(25,26)29-31(20,21)22;11-3-1-16(8(34)15-6(3)33)7-9(18,10(12,13)14)5(17)4(27-7)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,4-5,7,18-19H,2H2,(H,23,24)(H,25,26)(H2,15,16,34)(H2,20,21,22);1,4-5,7,17,19H,2H2,(H,23,24)(H,25,26)(H,15,18,34)(H2,20,21,22);1,4-5,7,17-18H,2H2,(H,22,23)(H,24,25)(H,15,33,34)(H2,19,20,21)/t3*4-,5+,7-,9?/m111/s1.

What are the key properties of [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1773.67 g/mol, XLogP of 1.48, 24 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxy-4-(trifluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 159497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).