[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate

C9H14N3O10P — CID 87389348

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 87389348) has the molecular formula C9H14N3O10P and a molecular weight of 355.20 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 87389348
• Molecular Formula: C9H14N3O10P
• Molecular Weight: 355.20 g/mol
• Exact Mass: 355.04
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](COOO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C9H14N3O10P/c10-5-1-2-12(9(14)11-5)8-6(13)7(21-23(16,17)18)4(20-8)3-19-22-15/h1-2,4,6-8,13,15H,3H2,(H2,10,11,14)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: JFWXOZTXFFYFSY-XVFCMESISA-N
• XLogP: -2.02
• TPSA: 195.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.20
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate (CID 87389348) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ccn([C@@H]2O[C@H](COOO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is JFWXOZTXFFYFSY-XVFCMESISA-N. The full InChI is InChI=1S/C9H14N3O10P/c10-5-1-2-12(9(14)11-5)8-6(13)7(21-23(16,17)18)4(20-8)3-19-22-15/h1-2,4,6-8,13,15H,3H2,(H2,10,11,14)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 355.20 g/mol, XLogP of -2.02, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 87389348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).