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

C24H31FIN2O8P — CID 71458289

IUPAC1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)O2
InChIInChI=1S/C24H31FIN2O8P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)25)10-33-37(32,36-20)34-11-17-16(29)8-18(35-17)28-9-15(26)21(30)27-22(28)31/h7,9,16-18,29H,8,10-11H2,1-6H3,(H,27,30,31)/t16-,17+,18+,37?/m0/s1
InChIKeyPHICKMLQKNWAEO-QYXZXOAVSA-N
MW652.39 g/mol
LogP4.26
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-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (PubChem CID 71458289) has the molecular formula C24H31FIN2O8P 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-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
PubChem CID71458289
Molecular FormulaC24H31FIN2O8P
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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)O2
InChIInChI=1S/C24H31FIN2O8P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)25)10-33-37(32,36-20)34-11-17-16(29)8-18(35-17)28-9-15(26)21(30)27-22(28)31/h7,9,16-18,29H,8,10-11H2,1-6H3,(H,27,30,31)/t16-,17+,18+,37?/m0/s1
InChIKeyPHICKMLQKNWAEO-QYXZXOAVSA-N
XLogP4.26
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione (CID 71458289) is 1-[(2R,4S,5R)-5-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione?
The InChIKey is PHICKMLQKNWAEO-QYXZXOAVSA-N. The full InChI is InChI=1S/C24H31FIN2O8P/c1-23(2,3)13-7-14(24(4,5)6)20-12(19(13)25)10-33-37(32,36-20)34-11-17-16(29)8-18(35-17)28-9-15(26)21(30)27-22(28)31/h7,9,16-18,29H,8,10-11H2,1-6H3,(H,27,30,31)/t16-,17+,18+,37?/m0/s1.
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-hydroxyoxolan-2-yl]-5-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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione has a molecular weight of 652.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 71458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).