1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione

C24H30F2IN2O7P — CID 57343532

About 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 57343532) has the molecular formula C24H30F2IN2O7P and a molecular weight of 654.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione
• PubChem CID: 57343532
• Molecular Formula: C24H30F2IN2O7P
• Molecular Weight: 654.38 g/mol
• Exact Mass: 654.08
• IUPAC Name: 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)CO[P@](=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1F)O2
• InChI: InChI=1S/C24H30F2IN2O7P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)26)10-33-37(32,36-20)34-11-17-15(25)8-18(35-17)29-9-16(27)21(30)28-22(29)31/h7,9,15,17-18H,8,10-11H2,1-6H3,(H,28,30,31)/t15-,17+,18+,37+/m0/s1
• InChIKey: TWUKUGLVYRKWCG-BKOJKMRFSA-N
• XLogP: 5.23
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.38
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 57343532) is 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)CO[P@](=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1F)O2.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione?

The InChIKey is TWUKUGLVYRKWCG-BKOJKMRFSA-N. The full InChI is InChI=1S/C24H30F2IN2O7P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)26)10-33-37(32,36-20)34-11-17-15(25)8-18(35-17)29-9-16(27)21(30)28-22(29)31/h7,9,15,17-18H,8,10-11H2,1-6H3,(H,28,30,31)/t15-,17+,18+,37+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 654.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[(2R)-6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl]oxymethyl]-4-fluorooxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 57343532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).