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

C12H14N2O5 — CID 118004756

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
SMILESC#Cc1[nH]c(=O)c(C)nc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-3-6-8(13-5(2)12(18)14-6)11-10(17)9(16)7(4-15)19-11/h1,7,9-11,15-17H,4H2,2H3,(H,14,18)/t7-,9?,10+,11+/m1/s1
InChIKeyDFTDMYXKBZMNMV-FFFOGLNVSA-N
MW266.25 g/mol
LogP-1.79
Rot. Bonds2

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one (PubChem CID 118004756) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
PubChem CID118004756
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
SMILESC#Cc1[nH]c(=O)c(C)nc1[C@@H]1O[C@H](CO)C(O)[C@@H]1O
InChIInChI=1S/C12H14N2O5/c1-3-6-8(13-5(2)12(18)14-6)11-10(17)9(16)7(4-15)19-11/h1,7,9-11,15-17H,4H2,2H3,(H,14,18)/t7-,9?,10+,11+/m1/s1
InChIKeyDFTDMYXKBZMNMV-FFFOGLNVSA-N
XLogP-1.79
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one
CID 123980983
5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dimethyl-1H-pyrazin-2-one
CID 118004786
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
CID 118004864
5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione;prop-1-yne
CID 175419624
6-ethynyl-4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-1H-pyridin-2-one
CID 118005021
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 123820679
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823876
5-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluoro-3-methyl-6-prop-1-ynyl-1H-pyridin-2-one
CID 144823498
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823806
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-4H-pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 123727350
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one (CID 118004756) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one is C#Cc1[nH]c(=O)c(C)nc1[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]-6-ethynyl-3-methyl-1H-pyrazin-2-one?
The InChIKey is DFTDMYXKBZMNMV-FFFOGLNVSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-3-6-8(13-5(2)12(18)14-6)11-10(17)9(16)7(4-15)19-11/h1,7,9-11,15-17H,4H2,2H3,(H,14,18)/t7-,9?,10+,11+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one?
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-ethynyl-3-methyl-1H-pyrazin-2-one has a molecular weight of 266.25 g/mol, XLogP of -1.79, 2 rotatable bonds, 4 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]-6-ethynyl-3-methyl-1H-pyrazin-2-one is sourced from PubChem (CID 118004756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).