[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate

C21H33N3O19P2-2 — CID 58974503

About [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate

[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate (PubChem CID 58974503) has the molecular formula C21H33N3O19P2-2 and a molecular weight of 693.44 g/mol. Its IUPAC name is [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate.

Molecular Properties

• Compound Name: [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate
• PubChem CID: 58974503
• Molecular Formula: C21H33N3O19P2-2
• Molecular Weight: 693.44 g/mol
• Exact Mass: 693.12
• IUPAC Name: [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate
• SMILES: COCCOCCC(=O)NCC1O[C@@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H35N3O19P2/c1-37-6-7-38-5-3-12(25)22-8-10-14(27)16(29)18(31)20(41-10)42-45(35,36)43-44(33,34)39-9-11-15(28)17(30)19(40-11)24-4-2-13(26)23-21(24)32/h2,4,10-11,14-20,27-31H,3,5-9H2,1H3,(H,22,25)(H,33,34)(H,35,36)(H,23,26,32)/p-2/t10?,11?,14-,15+,16-,17+,18?,19?,20-/m0/s1
• InChIKey: QPOXUBCAQFUQRD-HEPDLNJVSA-L
• XLogP: -5.88
• TPSA: 329.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.44
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate?

The IUPAC name of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate (CID 58974503) is [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate.

What is the SMILES notation for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate?

The canonical SMILES for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate is COCCOCCC(=O)NCC1O[C@@H](OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate?

The InChIKey is QPOXUBCAQFUQRD-HEPDLNJVSA-L. The full InChI is InChI=1S/C21H35N3O19P2/c1-37-6-7-38-5-3-12(25)22-8-10-14(27)16(29)18(31)20(41-10)42-45(35,36)43-44(33,34)39-9-11-15(28)17(30)19(40-11)24-4-2-13(26)23-21(24)32/h2,4,10-11,14-20,27-31H,3,5-9H2,1H3,(H,22,25)(H,33,34)(H,35,36)(H,23,26,32)/p-2/t10?,11?,14-,15+,16-,17+,18?,19?,20-/m0/s1.

What are the key properties of [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate?

[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate has a molecular weight of 693.44 g/mol, XLogP of -5.88, 16 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2S,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl] phosphate is sourced from PubChem (CID 58974503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).