5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one

C12H17NO4 — CID 160629625

IUPAC5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one
SMILESC=C1CC=C(C2C[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C12H17NO4/c1-6-2-3-8(12(17)13-6)9-4-7(5-14)10(15)11(9)16/h3,7,9-11,14-16H,1-2,4-5H2,(H,13,17)/t7-,9?,10-,11+/m1/s1
InChIKeyXSEJHBMMDSLHMO-KCIRGCAJSA-N
MW239.27 g/mol
LogP-0.70
Rot. Bonds2

About 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one

5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one (PubChem CID 160629625) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one.

Molecular Properties

Compound Name5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one
PubChem CID160629625
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one
SMILESC=C1CC=C(C2C[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C12H17NO4/c1-6-2-3-8(12(17)13-6)9-4-7(5-14)10(15)11(9)16/h3,7,9-11,14-16H,1-2,4-5H2,(H,13,17)/t7-,9?,10-,11+/m1/s1
InChIKeyXSEJHBMMDSLHMO-KCIRGCAJSA-N
XLogP-0.70
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one?
The IUPAC name of 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one (CID 160629625) is 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one.
What is the SMILES notation for 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one?
The canonical SMILES for 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one is C=C1CC=C(C2C[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one?
The InChIKey is XSEJHBMMDSLHMO-KCIRGCAJSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-2-3-8(12(17)13-6)9-4-7(5-14)10(15)11(9)16/h3,7,9-11,14-16H,1-2,4-5H2,(H,13,17)/t7-,9?,10-,11+/m1/s1.
What are the key properties of 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one?
5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one has a molecular weight of 239.27 g/mol, XLogP of -0.70, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one is sourced from PubChem (CID 160629625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).