[[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H24N3O13P3 — CID 89495465

About [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 89495465) has the molecular formula C14H24N3O13P3 and a molecular weight of 535.28 g/mol. Its IUPAC name is [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 89495465
• Molecular Formula: C14H24N3O13P3
• Molecular Weight: 535.28 g/mol
• Exact Mass: 535.05
• IUPAC Name: [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCC1C[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n3cc(C)c(N)nc3=O)C(O)C12
• InChI: InChI=1S/C14H24N3O13P3/c1-3-8-4-14(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(8)10(18)12(28-14)17-5-7(2)11(15)16-13(17)19/h5,8-10,12,18H,3-4,6H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,19)(H2,20,21,22)/t8?,9?,10?,12-,14-/m1/s1
• InChIKey: GGSRGQYPHMEIEY-XPKRETQBSA-N
• XLogP: 0.15
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.28
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 89495465) is [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCC1C[C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n3cc(C)c(N)nc3=O)C(O)C12.

What is the InChIKey of [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GGSRGQYPHMEIEY-XPKRETQBSA-N. The full InChI is InChI=1S/C14H24N3O13P3/c1-3-8-4-14(6-27-32(23,24)30-33(25,26)29-31(20,21)22)9(8)10(18)12(28-14)17-5-7(2)11(15)16-13(17)19/h5,8-10,12,18H,3-4,6H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,19)(H2,20,21,22)/t8?,9?,10?,12-,14-/m1/s1.

What are the key properties of [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 535.28 g/mol, XLogP of 0.15, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,3R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-6-ethyl-4-hydroxy-2-oxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 89495465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).