5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione

C12H17NO6 — CID 129263624

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
SMILESCC1C=C([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N(C)C1=O
InChIInChI=1S/C12H17NO6/c1-5-3-6(12(18)13(2)11(5)17)10-9(16)8(15)7(4-14)19-10/h3,5,7-10,14-16H,4H2,1-2H3/t5?,7-,8?,9+,10+/m1/s1
InChIKeyLKWHZIHJKMPLIW-KVZBQHICSA-N
MW271.27 g/mol
LogP-1.97
Rot. Bonds2

About 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione (PubChem CID 129263624) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
PubChem CID129263624
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
SMILESCC1C=C([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N(C)C1=O
InChIInChI=1S/C12H17NO6/c1-5-3-6(12(18)13(2)11(5)17)10-9(16)8(15)7(4-14)19-10/h3,5,7-10,14-16H,4H2,1-2H3/t5?,7-,8?,9+,10+/m1/s1
InChIKeyLKWHZIHJKMPLIW-KVZBQHICSA-N
XLogP-1.97
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-3H-pyridine-2,6-dione
CID 155906560
2-amino-7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4aH-pyrrolo[3,2-d]pyrimidin-4-one
CID 90663702
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propylpyrimidine-2,4-dione
CID 90220597
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3-oxobutyl)pyrimidine-2,4-dione
CID 58192972
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-ethoxyethyl)pyrimidine-2,4-dione
CID 129218180
6-hydroxy-1-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 24865960
(3R,4aR,7S,8R)-7,8-dihydroxy-6-(hydroxymethyl)-3-methyl-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-2-one
CID 160549941
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135447112

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione (CID 129263624) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione is CC1C=C([C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione?
The InChIKey is LKWHZIHJKMPLIW-KVZBQHICSA-N. The full InChI is InChI=1S/C12H17NO6/c1-5-3-6(12(18)13(2)11(5)17)10-9(16)8(15)7(4-14)19-10/h3,5,7-10,14-16H,4H2,1-2H3/t5?,7-,8?,9+,10+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione has a molecular weight of 271.27 g/mol, XLogP of -1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 129263624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).