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

C12H20KN3O15P3+ — CID 71721804

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

potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 71721804) has the molecular formula C12H20KN3O15P3+ and a molecular weight of 578.32 g/mol. Its IUPAC name is potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 71721804
• Molecular Formula: C12H20KN3O15P3+
• Molecular Weight: 578.32 g/mol
• Exact Mass: 577.97
• IUPAC Name: potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.[K+]
• InChI: InChI=1S/C12H20N3O15P3.K/c13-3-1-2-6-4-15(12(19)14-10(6)18)11-9(17)8(16)7(28-11)5-27-32(23,24)30-33(25,26)29-31(20,21)22;/h1-2,4,7-9,11,16-17H,3,5,13H2,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22);/q;+1/b2-1+;/t7-,8-,9-,11-;/m1./s1
• InChIKey: OCNYQWGDHWIHFQ-NVVQMHFTSA-N
• XLogP: -5.53
• TPSA: 290.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.32
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 71721804) is potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC/C=C/c1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.[K+].

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

The InChIKey is OCNYQWGDHWIHFQ-NVVQMHFTSA-N. The full InChI is InChI=1S/C12H20N3O15P3.K/c13-3-1-2-6-4-15(12(19)14-10(6)18)11-9(17)8(16)7(28-11)5-27-32(23,24)30-33(25,26)29-31(20,21)22;/h1-2,4,7-9,11,16-17H,3,5,13H2,(H,23,24)(H,25,26)(H,14,18,19)(H2,20,21,22);/q;+1/b2-1+;/t7-,8-,9-,11-;/m1./s1.

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

potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 578.32 g/mol, XLogP of -5.53, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 71721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).