[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H17FN3O14P3S — CID 122543460

About [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543460) has the molecular formula C13H17FN3O14P3S and a molecular weight of 583.27 g/mol. Its IUPAC name is [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 122543460
• Molecular Formula: C13H17FN3O14P3S
• Molecular Weight: 583.27 g/mol
• Exact Mass: 582.96
• IUPAC Name: [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Cc1c(F)c(=O)[nH]c2nc(=S)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)cn12
• InChI: InChI=1S/C13H17FN3O14P3S/c1-4-7(14)11(20)15-13-16-12(35)5(2-17(4)13)10-9(19)8(18)6(29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h2,6,8-10,18-19H,3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,15,16,20,35)/t6-,8?,9+,10+/m1/s1
• InChIKey: FASFKJQKTZLNFR-DSKHZARWSA-N
• XLogP: -0.30
• TPSA: 259.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.27
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543460) is [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1c(F)c(=O)[nH]c2nc(=S)c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)cn12.

What is the InChIKey of [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is FASFKJQKTZLNFR-DSKHZARWSA-N. The full InChI is InChI=1S/C13H17FN3O14P3S/c1-4-7(14)11(20)15-13-16-12(35)5(2-17(4)13)10-9(19)8(18)6(29-10)3-28-33(24,25)31-34(26,27)30-32(21,22)23/h2,6,8-10,18-19H,3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H,15,16,20,35)/t6-,8?,9+,10+/m1/s1.

What are the key properties of [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 583.27 g/mol, XLogP of -0.30, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5S)-5-(7-fluoro-6-methyl-8-oxo-2-sulfanylidene-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).