[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C9H14N3O9P — CID 54181681

About [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 54181681) has the molecular formula C9H14N3O9P and a molecular weight of 339.20 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 54181681
• Molecular Formula: C9H14N3O9P
• Molecular Weight: 339.20 g/mol
• Exact Mass: 339.05
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(O)OP(=O)(O)O)c(=O)n1
• InChI: InChI=1S/C9H14N3O9P/c10-5-1-2-12(8(15)11-5)7-9(16,21-22(17,18)19)6(14)4(3-13)20-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
• InChIKey: PCFZWUDLATWCLN-FJGDRVTGSA-N
• XLogP: -3.13
• TPSA: 197.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.20
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 54181681) is [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

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

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

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

The InChIKey is PCFZWUDLATWCLN-FJGDRVTGSA-N. The full InChI is InChI=1S/C9H14N3O9P/c10-5-1-2-12(8(15)11-5)7-9(16,21-22(17,18)19)6(14)4(3-13)20-7/h1-2,4,6-7,13-14,16H,3H2,(H2,10,11,15)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1.

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

[(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 339.20 g/mol, XLogP of -3.13, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 54181681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).