[(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C9H14BrN3O10P2 — CID 102339505

About [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 102339505) has the molecular formula C9H14BrN3O10P2 and a molecular weight of 466.07 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 102339505
• Molecular Formula: C9H14BrN3O10P2
• Molecular Weight: 466.07 g/mol
• Exact Mass: 464.93
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: Nc1cc(Br)n([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C9H14BrN3O10P2/c10-6-2-7(11)12-9(14)13(6)8-1-4(23-25(18,19)20)5(22-8)3-21-24(15,16)17/h2,4-5,8H,1,3H2,(H2,11,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,5+,8+/m0/s1
• InChIKey: PHCKRLCNZIJRHB-CPDSJTNBSA-N
• XLogP: -0.54
• TPSA: 203.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.07
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 102339505) is [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1cc(Br)n([C@H]2C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is PHCKRLCNZIJRHB-CPDSJTNBSA-N. The full InChI is InChI=1S/C9H14BrN3O10P2/c10-6-2-7(11)12-9(14)13(6)8-1-4(23-25(18,19)20)5(22-8)3-21-24(15,16)17/h2,4-5,8H,1,3H2,(H2,11,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,5+,8+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 466.07 g/mol, XLogP of -0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-6-bromo-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 102339505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).