5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C28H24FIN2O4 — CID 46236787

IUPAC5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](I)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F
InChIInChI=1S/C28H24FIN2O4/c29-22-17-32(27(34)31-26(22)33)25-16-23(30)24(36-25)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,23-25H,16,18H2,(H,31,33,34)/t23-,24+,25+/m0/s1
InChIKeyCJNDGERAKZMAQP-ISJGIBHGSA-N
MW598.41 g/mol
LogP4.78
Rot. Bonds7

About 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 46236787) has the molecular formula C28H24FIN2O4 and a molecular weight of 598.41 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID46236787
Molecular FormulaC28H24FIN2O4
Molecular Weight598.41 g/mol
Exact Mass598.08
IUPAC Name5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](I)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F
InChIInChI=1S/C28H24FIN2O4/c29-22-17-32(27(34)31-26(22)33)25-16-23(30)24(36-25)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,23-25H,16,18H2,(H,31,33,34)/t23-,24+,25+/m0/s1
InChIKeyCJNDGERAKZMAQP-ISJGIBHGSA-N
XLogP4.78
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
5-fluoro-1-[(2R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10722410
5-fluoro-1-[(2R,4S,5R)-4-(3-phenylprop-2-enoxy)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54362778
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14409067
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
5-ethyl-1-[(2S,5S)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57021254
1-[(2S,5S)-4-phenylmethoxy-5-(trityloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 70420468
4-amino-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 10841185
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2S,5S)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157548
2-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 68836402

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 46236787) is 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](I)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)cc1F.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CJNDGERAKZMAQP-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H24FIN2O4/c29-22-17-32(27(34)31-26(22)33)25-16-23(30)24(36-25)18-35-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17,23-25H,16,18H2,(H,31,33,34)/t23-,24+,25+/m0/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 598.41 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5R)-4-iodo-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 46236787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).