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

C23H23IN2O4S — CID 175677721

IUPAC5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S2)cc1I
InChIInChI=1S/C23H23IN2O4S/c24-18-12-26(23(28)25-22(18)27)21-11-19(30-14-17-9-5-2-6-10-17)20(31-21)15-29-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,25,27,28)/t19-,20+,21+/m0/s1
InChIKeyWDPIWPZYBQJCFL-PWRODBHTSA-N
MW550.42 g/mol
LogP3.95
Rot. Bonds8

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

5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 175677721) has the molecular formula C23H23IN2O4S and a molecular weight of 550.42 g/mol. Its IUPAC name is 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID175677721
Molecular FormulaC23H23IN2O4S
Molecular Weight550.42 g/mol
Exact Mass550.04
IUPAC Name5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S2)cc1I
InChIInChI=1S/C23H23IN2O4S/c24-18-12-26(23(28)25-22(18)27)21-11-19(30-14-17-9-5-2-6-10-17)20(31-21)15-29-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,25,27,28)/t19-,20+,21+/m0/s1
InChIKeyWDPIWPZYBQJCFL-PWRODBHTSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-1-[(2R,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10838056
1-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-iodopyrimidine-2,4-dione
CID 19007161
4-amino-1-[(4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 101108227
1-[(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 13009443
1-[(2S,4S,5S)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 10552514
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
(2S,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)thiolane
CID 11293510
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
(2R,3R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 59911483
(3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)thiolane
CID 71010582
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 175677721) is 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)S2)cc1I.
What is the InChIKey of 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WDPIWPZYBQJCFL-PWRODBHTSA-N. The full InChI is InChI=1S/C23H23IN2O4S/c24-18-12-26(23(28)25-22(18)27)21-11-19(30-14-17-9-5-2-6-10-17)20(31-21)15-29-13-16-7-3-1-4-8-16/h1-10,12,19-21H,11,13-15H2,(H,25,27,28)/t19-,20+,21+/m0/s1.
What are the key properties of 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 550.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-[(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 175677721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).