[(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate

C17H19ClFN3O7 — CID 71542615

About [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate

[(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate (PubChem CID 71542615) has the molecular formula C17H19ClFN3O7 and a molecular weight of 431.80 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate
• PubChem CID: 71542615
• Molecular Formula: C17H19ClFN3O7
• Molecular Weight: 431.80 g/mol
• Exact Mass: 431.09
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate
• SMILES: CCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](O)(C#CCl)[C@@H]1OC(=O)CC
• InChI: InChI=1S/C17H19ClFN3O7/c1-3-11(23)27-8-10-13(29-12(24)4-2)17(26,5-6-18)15(28-10)22-7-9(19)14(20)21-16(22)25/h7,10,13,15,26H,3-4,8H2,1-2H3,(H2,20,21,25)/t10-,13-,15-,17-/m1/s1
• InChIKey: GVROWYRZDIAWHT-JAOHYVKRSA-N
• XLogP: 0.07
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.80
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate (CID 71542615) is [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)[C@@](O)(C#CCl)[C@@H]1OC(=O)CC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate?

The InChIKey is GVROWYRZDIAWHT-JAOHYVKRSA-N. The full InChI is InChI=1S/C17H19ClFN3O7/c1-3-11(23)27-8-10-13(29-12(24)4-2)17(26,5-6-18)15(28-10)22-7-9(19)14(20)21-16(22)25/h7,10,13,15,26H,3-4,8H2,1-2H3,(H2,20,21,25)/t10-,13-,15-,17-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate?

[(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate has a molecular weight of 431.80 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-(2-chloroethynyl)-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 71542615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).