[[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C13H24N3O11P3S — CID 158163131

About [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 158163131) has the molecular formula C13H24N3O11P3S and a molecular weight of 523.33 g/mol. Its IUPAC name is [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• PubChem CID: 158163131
• Molecular Formula: C13H24N3O11P3S
• Molecular Weight: 523.33 g/mol
• Exact Mass: 523.03
• IUPAC Name: [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
• SMILES: CC(C)(C)c1cn([C@H]2CC[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
• InChI: InChI=1S/C13H24N3O11P3S/c1-13(2,3)9-6-16(12(17)15-11(9)14)10-5-4-8(25-10)7-24-30(23,31)27-29(21,22)26-28(18,19)20/h6,8,10H,4-5,7H2,1-3H3,(H,21,22)(H,23,31)(H2,14,15,17)(H2,18,19,20)/t8-,10+,30?/m0/s1
• InChIKey: AKMAUPWOLUEQRY-IKOKSNKXSA-N
• XLogP: 1.26
• TPSA: 212.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.33
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 158163131) is [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is CC(C)(C)c1cn([C@H]2CC[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.

What is the InChIKey of [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

The InChIKey is AKMAUPWOLUEQRY-IKOKSNKXSA-N. The full InChI is InChI=1S/C13H24N3O11P3S/c1-13(2,3)9-6-16(12(17)15-11(9)14)10-5-4-8(25-10)7-24-30(23,31)27-29(21,22)26-28(18,19)20/h6,8,10H,4-5,7H2,1-3H3,(H,21,22)(H,23,31)(H2,14,15,17)(H2,18,19,20)/t8-,10+,30?/m0/s1.

What are the key properties of [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?

[[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 523.33 g/mol, XLogP of 1.26, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-(4-amino-5-tert-butyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 158163131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).