[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

C11H15F3N3O7P — CID 162594800

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 162594800) has the molecular formula C11H15F3N3O7P and a molecular weight of 389.22 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 162594800
• Molecular Formula: C11H15F3N3O7P
• Molecular Weight: 389.22 g/mol
• Exact Mass: 389.06
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[C@@]1(C(F)F)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C11H15F3N3O7P/c1-22-25(20,21)23-4-11(9(13)14)7(18)6(12)8(24-11)17-3-2-5(15)16-10(17)19/h2-3,6-9,18H,4H2,1H3,(H,20,21)(H2,15,16,19)/t6-,7+,8-,11-/m1/s1
• InChIKey: QATOZEFXOLAOGD-FBSDJGSXSA-N
• XLogP: -0.18
• TPSA: 146.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.22
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	3
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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 162594800) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@@]1(C(F)F)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.

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

The InChIKey is QATOZEFXOLAOGD-FBSDJGSXSA-N. The full InChI is InChI=1S/C11H15F3N3O7P/c1-22-25(20,21)23-4-11(9(13)14)7(18)6(12)8(24-11)17-3-2-5(15)16-10(17)19/h2-3,6-9,18H,4H2,1H3,(H,20,21)(H2,15,16,19)/t6-,7+,8-,11-/m1/s1.

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

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 389.22 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 162594800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).