1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione

C9H12N2O6S — CID 150353444

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1S
InChIInChI=1S/C9H12N2O6S/c12-3-4-6(14)7(15)8(17-4)10-2-1-5(13)11(18)9(10)16/h1-2,4,6-8,12,14-15,18H,3H2/t4-,6-,7-,8-/m1/s1
InChIKeyGUFKIXAIHJRDCO-XVFCMESISA-N
MW276.27 g/mol
LogP-2.69
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione (PubChem CID 150353444) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
PubChem CID150353444
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1S
InChIInChI=1S/C9H12N2O6S/c12-3-4-6(14)7(15)8(17-4)10-2-1-5(13)11(18)9(10)16/h1-2,4,6-8,12,14-15,18H,3H2/t4-,6-,7-,8-/m1/s1
InChIKeyGUFKIXAIHJRDCO-XVFCMESISA-N
XLogP-2.69
TPSA113.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-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

3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxypyridin-2-one
CID 54697114
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[[(E)-prop-1-enyl]amino]pyrimidine-2,4-dione
CID 141369923
6-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-c]pyrimidin-5-one
CID 136808319
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(1-phenylethyl)pyrimidine-2,4-dione
CID 10760120
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 86288214
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione (CID 150353444) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1S.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione?
The InChIKey is GUFKIXAIHJRDCO-XVFCMESISA-N. The full InChI is InChI=1S/C9H12N2O6S/c12-3-4-6(14)7(15)8(17-4)10-2-1-5(13)11(18)9(10)16/h1-2,4,6-8,12,14-15,18H,3H2/t4-,6-,7-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione has a molecular weight of 276.27 g/mol, XLogP of -2.69, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 150353444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).