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

C12H17NO5 — CID 118004768

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C12H17NO5/c1-5-3-7(6(2)13-12(5)17)11-10(16)9(15)8(4-14)18-11/h3,8-11,14-16H,4H2,1-2H3,(H,13,17)/t8-,9?,10+,11+/m1/s1
InChIKeyGSHBXRGKMJPZMI-RRPPZXBKSA-N
MW255.27 g/mol
LogP-0.85
Rot. Bonds2

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one (PubChem CID 118004768) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
PubChem CID118004768
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
SMILESCc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C12H17NO5/c1-5-3-7(6(2)13-12(5)17)11-10(16)9(15)8(4-14)18-11/h3,8-11,14-16H,4H2,1-2H3,(H,13,17)/t8-,9?,10+,11+/m1/s1
InChIKeyGSHBXRGKMJPZMI-RRPPZXBKSA-N
XLogP-0.85
TPSA102.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766
5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one
CID 118004947
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-1H-1,8-naphthyridin-2-one
CID 144823865
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
CID 118004864
3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-1H-1,8-naphthyridin-2-one
CID 144823770
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823806
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 66795639
6-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropyrido[2,3-d]pyrimidine-2,7-dione
CID 122543350
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one (CID 118004768) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one is Cc1[nH]c(=O)c(C)cc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one?
The InChIKey is GSHBXRGKMJPZMI-RRPPZXBKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-5-3-7(6(2)13-12(5)17)11-10(16)9(15)8(4-14)18-11/h3,8-11,14-16H,4H2,1-2H3,(H,13,17)/t8-,9?,10+,11+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one has a molecular weight of 255.27 g/mol, XLogP of -0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 118004768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).