disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium

C21H37N3Na2O19P2+4 — CID 140765282

About disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium

disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium (PubChem CID 140765282) has the molecular formula C21H37N3Na2O19P2+4 and a molecular weight of 743.46 g/mol. Its IUPAC name is disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium.

Molecular Properties

• Compound Name: disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium
• PubChem CID: 140765282
• Molecular Formula: C21H37N3Na2O19P2+4
• Molecular Weight: 743.46 g/mol
• Exact Mass: 743.13
• IUPAC Name: disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium
• SMILES: COCCOCCC(=O)NCC1O[C@H](OP(=O)([OH2+])OP(=O)([OH2+])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C21H35N3O19P2.2Na/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);;/q;2*+1/p+2/t10?,11?,14-,15+,16-,17+,18?,19?,20+;;/m0../s1
• InChIKey: KYYXMKIMXMKNSN-UNDDHQIPSA-P
• XLogP: -11.14
• TPSA: 329.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.46
LogP ≤ 5	-11.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium?

The IUPAC name of disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium (CID 140765282) is disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium.

What is the SMILES notation for disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium?

The canonical SMILES for disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium is COCCOCCC(=O)NCC1O[C@H](OP(=O)([OH2+])OP(=O)([OH2+])OCC2OC(n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium?

The InChIKey is KYYXMKIMXMKNSN-UNDDHQIPSA-P. The full InChI is InChI=1S/C21H35N3O19P2.2Na/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);;/q;2*+1/p+2/t10?,11?,14-,15+,16-,17+,18?,19?,20+;;/m0../s1.

What are the key properties of disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium?

disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium has a molecular weight of 743.46 g/mol, XLogP of -11.14, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[[(3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-[(2R,4S,5R)-3,4,5-trihydroxy-6-[[3-(2-methoxyethoxy)propanoylamino]methyl]oxan-2-yl]oxyphosphoryl]oxidanium is sourced from PubChem (CID 140765282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).