[[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H26N3O14P3 — CID 121487736

About [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487736) has the molecular formula C15H26N3O14P3 and a molecular weight of 565.30 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487736
• Molecular Formula: C15H26N3O14P3
• Molecular Weight: 565.30 g/mol
• Exact Mass: 565.06
• IUPAC Name: [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NCCCC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H26N3O14P3/c16-6-4-2-1-3-5-10-8-18(15(21)17-13(10)20)14-12(19)7-11(30-14)9-29-34(25,26)32-35(27,28)31-33(22,23)24/h3,5,8,11-12,14,19H,1-2,4,6-7,9,16H2,(H,25,26)(H,27,28)(H,17,20,21)(H2,22,23,24)/b5-3+/t11-,12+,14+/m0/s1
• InChIKey: LTXSCWRMRRQYGA-KWZMRPMHSA-N
• XLogP: -0.33
• TPSA: 270.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.30
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487736) is [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LTXSCWRMRRQYGA-KWZMRPMHSA-N. The full InChI is InChI=1S/C15H26N3O14P3/c16-6-4-2-1-3-5-10-8-18(15(21)17-13(10)20)14-12(19)7-11(30-14)9-29-34(25,26)32-35(27,28)31-33(22,23)24/h3,5,8,11-12,14,19H,1-2,4,6-7,9,16H2,(H,25,26)(H,27,28)(H,17,20,21)(H2,22,23,24)/b5-3+/t11-,12+,14+/m0/s1.

What are the key properties of [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 565.30 g/mol, XLogP of -0.33, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-5-[5-[(E)-6-aminohex-1-enyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).