[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H20N3O14P3 — CID 20734807

About [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 20734807) has the molecular formula C12H20N3O14P3 and a molecular weight of 523.22 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 20734807
• Molecular Formula: C12H20N3O14P3
• Molecular Weight: 523.22 g/mol
• Exact Mass: 523.02
• IUPAC Name: [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: N/C=C/Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H20N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,5,8-10,16H,2,4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/b3-1+/t8-,9+,10+/m0/s1
• InChIKey: JNUAWOSKANMGLE-GOIXXYQUSA-N
• XLogP: -1.46
• TPSA: 270.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.22
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	7
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 [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 20734807) is [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is N/C=C/Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JNUAWOSKANMGLE-GOIXXYQUSA-N. The full InChI is InChI=1S/C12H20N3O14P3/c13-3-1-2-7-5-15(12(18)14-11(7)17)10-4-8(16)9(27-10)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1,3,5,8-10,16H,2,4,6,13H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/b3-1+/t8-,9+,10+/m0/s1.

What are the key properties of [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 523.22 g/mol, XLogP of -1.46, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 20734807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).