disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C22H28N4Na2O17P2S2 — CID 160537737

About disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 160537737) has the molecular formula C22H28N4Na2O17P2S2 and a molecular weight of 792.54 g/mol. Its IUPAC name is disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 160537737
• Molecular Formula: C22H28N4Na2O17P2S2
• Molecular Weight: 792.54 g/mol
• Exact Mass: 792.02
• IUPAC Name: disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: O=C(CSSc1ccccn1)NC1C(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)C(O)C1O.[Na+].[Na+]
• InChI: InChI=1S/C22H30N4O17P2S2.2Na/c27-7-10-16(30)18(32)15(24-13(29)9-46-47-14-3-1-2-5-23-14)21(41-10)42-45(37,38)43-44(35,36)39-8-11-17(31)19(33)20(40-11)26-6-4-12(28)25-22(26)34;;/h1-6,10-11,15-21,27,30-33H,7-9H2,(H,24,29)(H,35,36)(H,37,38)(H,25,28,34);;/q;2*+1/p-2
• InChIKey: CYWHEASFEYELLU-UHFFFAOYSA-L
• XLogP: -10.09
• TPSA: 324.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.54
LogP ≤ 5	-10.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 160537737) is disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is O=C(CSSc1ccccn1)NC1C(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)C(O)C1O.[Na+].[Na+].

What is the InChIKey of disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is CYWHEASFEYELLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30N4O17P2S2.2Na/c27-7-10-16(30)18(32)15(24-13(29)9-46-47-14-3-1-2-5-23-14)21(41-10)42-45(37,38)43-44(35,36)39-8-11-17(31)19(33)20(40-11)26-6-4-12(28)25-22(26)34;;/h1-6,10-11,15-21,27,30-33H,7-9H2,(H,24,29)(H,35,36)(H,37,38)(H,25,28,34);;/q;2*+1/p-2.

What are the key properties of disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 792.54 g/mol, XLogP of -10.09, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(pyridin-2-yldisulfanyl)acetyl]amino]oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 160537737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).