(2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C14H19FINO8 — CID 130409484

About (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 130409484) has the molecular formula C14H19FINO8 and a molecular weight of 475.21 g/mol. Its IUPAC name is (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 130409484
• Molecular Formula: C14H19FINO8
• Molecular Weight: 475.21 g/mol
• Exact Mass: 475.01
• IUPAC Name: (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C#CCCC(=O)N[C@@H]1C(O)C(F)[C@](I)(C(=O)O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C14H19FINO8/c1-2-3-4-7(20)17-8-10(22)12(15)14(16,13(23)24)25-11(8)9(21)6(19)5-18/h1,6,8-12,18-19,21-22H,3-5H2,(H,17,20)(H,23,24)/t6-,8-,9-,10?,11?,12?,14-/m1/s1
• InChIKey: AGYLWXBPFDXLIO-CYAHWWNLSA-N
• XLogP: -2.09
• TPSA: 156.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.21
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 130409484) is (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C#CCCC(=O)N[C@@H]1C(O)C(F)[C@](I)(C(=O)O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is AGYLWXBPFDXLIO-CYAHWWNLSA-N. The full InChI is InChI=1S/C14H19FINO8/c1-2-3-4-7(20)17-8-10(22)12(15)14(16,13(23)24)25-11(8)9(21)6(19)5-18/h1,6,8-12,18-19,21-22H,3-5H2,(H,17,20)(H,23,24)/t6-,8-,9-,10?,11?,12?,14-/m1/s1.

What are the key properties of (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 475.21 g/mol, XLogP of -2.09, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-3-fluoro-4-hydroxy-2-iodo-5-(pent-4-ynoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 130409484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).