[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate

C28H38N4O12P2S — CID 25195047

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate (PubChem CID 25195047) has the molecular formula C28H38N4O12P2S and a molecular weight of 716.64 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate
• PubChem CID: 25195047
• Molecular Formula: C28H38N4O12P2S
• Molecular Weight: 716.64 g/mol
• Exact Mass: 716.17
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCCCCCCNC(=S)Nc3cccc4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C28H38N4O12P2S/c33-23-14-16-32(28(36)31-23)26-25(35)24(34)22(43-26)18-42-46(39,40)44-45(37,38)41-17-8-4-2-1-3-7-15-29-27(47)30-21-13-9-11-19-10-5-6-12-20(19)21/h5-6,9-14,16,22,24-26,34-35H,1-4,7-8,15,17-18H2,(H,37,38)(H,39,40)(H2,29,30,47)(H,31,33,36)/t22-,24-,25-,26-/m1/s1
• InChIKey: KJUAORWAYGZCOF-VNSJUHMKSA-N
• XLogP: 2.89
• TPSA: 230.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.64
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate (CID 25195047) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCCCCCCNC(=S)Nc3cccc4ccccc34)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate?

The InChIKey is KJUAORWAYGZCOF-VNSJUHMKSA-N. The full InChI is InChI=1S/C28H38N4O12P2S/c33-23-14-16-32(28(36)31-23)26-25(35)24(34)22(43-26)18-42-46(39,40)44-45(37,38)41-17-8-4-2-1-3-7-15-29-27(47)30-21-13-9-11-19-10-5-6-12-20(19)21/h5-6,9-14,16,22,24-26,34-35H,1-4,7-8,15,17-18H2,(H,37,38)(H,39,40)(H2,29,30,47)(H,31,33,36)/t22-,24-,25-,26-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate has a molecular weight of 716.64 g/mol, XLogP of 2.89, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 8-(naphthalen-1-ylcarbamothioylamino)octyl hydrogen phosphate is sourced from PubChem (CID 25195047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).