5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione

C10H13NO5S — CID 160572771

IUPAC5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione
SMILESO=C1CC(=O)C(C2S[C@H](CO)[C@@H](O)[C@H]2O)=CN1
InChIInChI=1S/C10H13NO5S/c12-3-6-8(15)9(16)10(17-6)4-2-11-7(14)1-5(4)13/h2,6,8-10,12,15-16H,1,3H2,(H,11,14)/t6-,8-,9-,10?/m1/s1
InChIKeyZKYPKHGLPFGSDF-XIWVQZPPSA-N
MW259.28 g/mol
LogP-1.84
Rot. Bonds2

About 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione

5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione (PubChem CID 160572771) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione
PubChem CID160572771
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione
SMILESO=C1CC(=O)C(C2S[C@H](CO)[C@@H](O)[C@H]2O)=CN1
InChIInChI=1S/C10H13NO5S/c12-3-6-8(15)9(16)10(17-6)4-2-11-7(14)1-5(4)13/h2,6,8-10,12,15-16H,1,3H2,(H,11,14)/t6-,8-,9-,10?/m1/s1
InChIKeyZKYPKHGLPFGSDF-XIWVQZPPSA-N
XLogP-1.84
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-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

(4aS,6R,7S,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-1,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidine-2,4-dione
CID 102087139
(4aS,6R,7S,8S,8aS)-7,8-dihydroxy-6-(hydroxymethyl)-2-phenylimino-6,7,8,8a-tetrahydro-4aH-thiopyrano[2,3-e][1,3]thiazin-4-one
CID 136827372
(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102295863
(2S,3S,4S,5S)-5-(hydroxymethyl)thiolane-2,3,4-triol
CID 57056328
4-hydroxy-1,3-dihydropyrrol-2-one
CID 19934930
(3S,6S)-2-(hydroxymethyl)-6-sulfanylthiane-3,4-diol
CID 144617204
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
CID 159360455
5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101108223
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
5-chloro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10588705
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
5-chloro-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10802590

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione?
The IUPAC name of 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione (CID 160572771) is 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione.
What is the SMILES notation for 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione?
The canonical SMILES for 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione is O=C1CC(=O)C(C2S[C@H](CO)[C@@H](O)[C@H]2O)=CN1.
What is the InChIKey of 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione?
The InChIKey is ZKYPKHGLPFGSDF-XIWVQZPPSA-N. The full InChI is InChI=1S/C10H13NO5S/c12-3-6-8(15)9(16)10(17-6)4-2-11-7(14)1-5(4)13/h2,6,8-10,12,15-16H,1,3H2,(H,11,14)/t6-,8-,9-,10?/m1/s1.
What are the key properties of 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione?
5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione has a molecular weight of 259.28 g/mol, XLogP of -1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-pyridine-2,4-dione is sourced from PubChem (CID 160572771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).