1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

C24H30F2IN2O7P — CID 42599119

IUPAC1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc([125I])c(=O)[nH]c3=O)C[C@@H]1F)O2
InChIInChI=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/i27-2
InChIKeyTWUKUGLVYRKWCG-DRCKAUQDSA-N
MW652.39 g/mol
LogP5.23
Rot. Bonds4

About 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (PubChem CID 42599119) has the molecular formula C24H30F2IN2O7P and a molecular weight of 652.39 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
PubChem CID42599119
Molecular FormulaC24H30F2IN2O7P
Molecular Weight652.39 g/mol
Exact Mass652.08
IUPAC Name1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc([125I])c(=O)[nH]c3=O)C[C@@H]1F)O2
InChIInChI=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/i27-2
InChIKeyTWUKUGLVYRKWCG-DRCKAUQDSA-N
XLogP5.23
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione (CID 42599119) is 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc([125I])c(=O)[nH]c3=O)C[C@@H]1F)O2.
What is the InChIKey of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
The InChIKey is TWUKUGLVYRKWCG-DRCKAUQDSA-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/i27-2.
What are the key properties of 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione has a molecular weight of 652.39 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-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-fluorooxolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione is sourced from PubChem (CID 42599119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).