5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione

C11H11IN2O5 — CID 87409650

IUPAC5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H11IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7?,8?,10-/m0/s1
InChIKeyJQBCSZBLDMRGAT-UNWHSVHXSA-N
MW378.12 g/mol
LogP-1.43
Rot. Bonds2

About 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione

5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 87409650) has the molecular formula C11H11IN2O5 and a molecular weight of 378.12 g/mol. Its IUPAC name is 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
PubChem CID87409650
Molecular FormulaC11H11IN2O5
Molecular Weight378.12 g/mol
Exact Mass377.97
IUPAC Name5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O
InChIInChI=1S/C11H11IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7?,8?,10-/m0/s1
InChIKeyJQBCSZBLDMRGAT-UNWHSVHXSA-N
XLogP-1.43
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.12
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-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

1-[(2R,3S,4R,5R)-3,4-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 121487067
5-ethenyl-1-[(2R,3S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67461160
1-[(2R,3S,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propan-2-ylpyrimidine-2,4-dione
CID 67463877
1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-5-propylpyrimidine-2,4-dione
CID 67460857
3-[1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanal
CID 91323802
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 175676884
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67463685
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-trimethylsilyl(1,2-13C2)ethynyl)pyrimidine-2,4-dione
CID 140734879
5-ethynyl-1-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 178033563
5-ethyl-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67458604
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione (CID 87409650) is 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn([C@H]2O[C@@H](CO)C(I)C2O)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JQBCSZBLDMRGAT-UNWHSVHXSA-N. The full InChI is InChI=1S/C11H11IN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-8(16)7(12)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7?,8?,10-/m0/s1.
What are the key properties of 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 378.12 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[(2S,5S)-3-hydroxy-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 87409650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).