methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate

C12H16N2O7 — CID 59842230

IUPACmethyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](CO)C(O)C2(C)O)c1=O
InChIInChI=1S/C12H16N2O7/c1-12(19)8(16)6(5-15)21-11(12)14-4-3-13-7(9(14)17)10(18)20-2/h3-4,6,8,11,15-16,19H,5H2,1-2H3/t6-,8?,11-,12?/m1/s1
InChIKeyQQOJNCLDAOAQLA-QLMRMEGPSA-N
MW300.27 g/mol
LogP-1.97
Rot. Bonds3

About methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate

methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 59842230) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate
PubChem CID59842230
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namemethyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](CO)C(O)C2(C)O)c1=O
InChIInChI=1S/C12H16N2O7/c1-12(19)8(16)6(5-15)21-11(12)14-4-3-13-7(9(14)17)10(18)20-2/h3-4,6,8,11,15-16,19H,5H2,1-2H3/t6-,8?,11-,12?/m1/s1
InChIKeyQQOJNCLDAOAQLA-QLMRMEGPSA-N
XLogP-1.97
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate (CID 59842230) is methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nccn([C@@H]2O[C@H](CO)C(O)C2(C)O)c1=O.
What is the InChIKey of methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The InChIKey is QQOJNCLDAOAQLA-QLMRMEGPSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-12(19)8(16)6(5-15)21-11(12)14-4-3-13-7(9(14)17)10(18)20-2/h3-4,6,8,11,15-16,19H,5H2,1-2H3/t6-,8?,11-,12?/m1/s1.
What are the key properties of methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate has a molecular weight of 300.27 g/mol, XLogP of -1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 59842230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).