[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C10H16FN3O10P2 — CID 176809478

About [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 176809478) has the molecular formula C10H16FN3O10P2 and a molecular weight of 419.20 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 176809478
• Molecular Formula: C10H16FN3O10P2
• Molecular Weight: 419.20 g/mol
• Exact Mass: 419.03
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: C[C@]1(COP(=O)(O)OP(=O)(O)O)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O
• InChI: InChI=1S/C10H16FN3O10P2/c1-10(4-22-26(20,21)24-25(17,18)19)6(15)2-7(23-10)14-3-5(11)8(12)13-9(14)16/h3,6-7,15H,2,4H2,1H3,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t6-,7+,10+/m0/s1
• InChIKey: BJJXRKIBKPLYQV-NYNCVSEMSA-N
• XLogP: -0.77
• TPSA: 203.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.20
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 176809478) is [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is C[C@]1(COP(=O)(O)OP(=O)(O)O)O[C@@H](n2cc(F)c(N)nc2=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is BJJXRKIBKPLYQV-NYNCVSEMSA-N. The full InChI is InChI=1S/C10H16FN3O10P2/c1-10(4-22-26(20,21)24-25(17,18)19)6(15)2-7(23-10)14-3-5(11)8(12)13-9(14)16/h3,6-7,15H,2,4H2,1H3,(H,20,21)(H2,12,13,16)(H2,17,18,19)/t6-,7+,10+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 419.20 g/mol, XLogP of -0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 176809478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).