[[(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;tris(N,N-diethylethanamine)

C30H65N6O15P3 — CID 121487610

About [[(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;tris(N,N-diethylethanamine)

[[(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;tris(N,N-diethylethanamine) (PubChem CID 121487610) has the molecular formula C30H65N6O15P3 and a molecular weight of 842.80 g/mol. Its IUPAC name is [[(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;tris(N,N-diethylethanamine).

Molecular Properties

• Compound Name: [[(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;tris(N,N-diethylethanamine)
• PubChem CID: 121487610
• Molecular Formula: C30H65N6O15P3
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.37
• IUPAC Name: [[(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;tris(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.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
• InChI: InChI=1S/C12H20N3O15P3.3C6H15N/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;3*1-4-7(5-2)6-3/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);3*4-6H2,1-3H3/b2-1+;;;/t7-,8-,9-,11-;;;/m1.../s1
• InChIKey: NPTURFKOHAUKEM-BVOQFXHOSA-N
• XLogP: 1.52
• TPSA: 300.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.80
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(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;tris(N,N-diethylethanamine)?

The IUPAC name of [[(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;tris(N,N-diethylethanamine) (CID 121487610) is [[(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;tris(N,N-diethylethanamine).

What is the SMILES notation for [[(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;tris(N,N-diethylethanamine)?

The canonical SMILES for [[(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;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.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.

What is the InChIKey of [[(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;tris(N,N-diethylethanamine)?

The InChIKey is NPTURFKOHAUKEM-BVOQFXHOSA-N. The full InChI is InChI=1S/C12H20N3O15P3.3C6H15N/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;3*1-4-7(5-2)6-3/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);3*4-6H2,1-3H3/b2-1+;;;/t7-,8-,9-,11-;;;/m1.../s1.

What are the key properties of [[(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;tris(N,N-diethylethanamine)?

[[(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;tris(N,N-diethylethanamine) has a molecular weight of 842.80 g/mol, XLogP of 1.52, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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;tris(N,N-diethylethanamine) is sourced from PubChem (CID 121487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).