[[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium

C9H15N2O14P3+2 — CID 163443401

About [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium

[[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium (PubChem CID 163443401) has the molecular formula C9H15N2O14P3+2 and a molecular weight of 468.14 g/mol. Its IUPAC name is [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium
• PubChem CID: 163443401
• Molecular Formula: C9H15N2O14P3+2
• Molecular Weight: 468.14 g/mol
• Exact Mass: 467.97
• IUPAC Name: [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium
• SMILES: NC(=O)c1nc([C@@H]2O[C@H](COP(=O)(O)O[P+](=O)O[P+](O)(O)O)[C@@H](O)[C@H]2O)co1
• InChI: InChI=1S/C9H13N2O14P3/c10-8(14)9-11-3(1-21-9)7-6(13)5(12)4(23-7)2-22-28(19,20)25-26(15)24-27(16,17)18/h1,4-7,12-13,16-18H,2H2,(H-2,10,14,19,20)/p+2/t4-,5-,6-,7+/m1/s1
• InChIKey: BAMBTBHQKSCNMK-GBNDHIKLSA-P
• XLogP: -1.60
• TPSA: 261.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.14
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium?

The IUPAC name of [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium (CID 163443401) is [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium.

What is the SMILES notation for [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium?

The canonical SMILES for [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium is NC(=O)c1nc([C@@H]2O[C@H](COP(=O)(O)O[P+](=O)O[P+](O)(O)O)[C@@H](O)[C@H]2O)co1.

What is the InChIKey of [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium?

The InChIKey is BAMBTBHQKSCNMK-GBNDHIKLSA-P. The full InChI is InChI=1S/C9H13N2O14P3/c10-8(14)9-11-3(1-21-9)7-6(13)5(12)4(23-7)2-22-28(19,20)25-26(15)24-27(16,17)18/h1,4-7,12-13,16-18H,2H2,(H-2,10,14,19,20)/p+2/t4-,5-,6-,7+/m1/s1.

What are the key properties of [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium?

[[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium has a molecular weight of 468.14 g/mol, XLogP of -1.60, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5S)-5-(2-carbamoyl-1,3-oxazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxophosphaniumyl]oxy-trihydroxyphosphanium is sourced from PubChem (CID 163443401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).