1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

C23H23IN2O4S — CID 101078035

IUPAC1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2I)c(=O)[nH]1
InChIInChI=1S/C23H23IN2O4S/c24-20-21(30-14-17-9-5-2-6-10-17)18(15-29-13-16-7-3-1-4-8-16)31-22(20)26-12-11-19(27)25-23(26)28/h1-12,18,20-22H,13-15H2,(H,25,27,28)/t18-,20+,21-,22+/m1/s1
InChIKeyOIJOHPGLKOPEQW-ZDFPQIBNSA-N
MW550.42 g/mol
LogP3.76
Rot. Bonds8

About 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101078035) has the molecular formula C23H23IN2O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID101078035
Molecular FormulaC23H23IN2O4S
Molecular Weight550.42 g/mol
Exact Mass550.04
IUPAC Name1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2I)c(=O)[nH]1
InChIInChI=1S/C23H23IN2O4S/c24-20-21(30-14-17-9-5-2-6-10-17)18(15-29-13-16-7-3-1-4-8-16)31-22(20)26-12-11-19(27)25-23(26)28/h1-12,18,20-22H,13-15H2,(H,25,27,28)/t18-,20+,21-,22+/m1/s1
InChIKeyOIJOHPGLKOPEQW-ZDFPQIBNSA-N
XLogP3.76
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
4-amino-1-[(2R,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 11398434
1-[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylselanyloxan-2-yl]pyrimidine-2,4-dione
CID 10897737
1-[(2R,3S,4R,5R)-3-fluoro-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67439872
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 175677721
1-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 10789669
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hydrogen phosphate
CID 11332345
1-[(2R,5R)-5-(1,2-dihydroxyethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 178052101

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 101078035) is 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2S[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2I)c(=O)[nH]1.
What is the InChIKey of 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OIJOHPGLKOPEQW-ZDFPQIBNSA-N. The full InChI is InChI=1S/C23H23IN2O4S/c24-20-21(30-14-17-9-5-2-6-10-17)18(15-29-13-16-7-3-1-4-8-16)31-22(20)26-12-11-19(27)25-23(26)28/h1-12,18,20-22H,13-15H2,(H,25,27,28)/t18-,20+,21-,22+/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 550.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).