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

C11H14N2O7 — CID 11492964

IUPACmethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C11H14N2O7/c1-19-11(18)6-9(17)13(3-2-12-6)10-8(16)7(15)5(4-14)20-10/h2-3,5,7-8,10,14-16H,4H2,1H3/t5-,7-,8-,10-/m1/s1
InChIKeyXRMIKZAGKPOZHO-VPCXQMTMSA-N
MW286.24 g/mol
LogP-2.36
Rot. Bonds3

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

methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 11492964) has the molecular formula C11H14N2O7 and a molecular weight of 286.24 g/mol. Its IUPAC name is methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
PubChem CID11492964
Molecular FormulaC11H14N2O7
Molecular Weight286.24 g/mol
Exact Mass286.08
IUPAC Namemethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIInChI=1S/C11H14N2O7/c1-19-11(18)6-9(17)13(3-2-12-6)10-8(16)7(15)5(4-14)20-10/h2-3,5,7-8,10,14-16H,4H2,1H3/t5-,7-,8-,10-/m1/s1
InChIKeyXRMIKZAGKPOZHO-VPCXQMTMSA-N
XLogP-2.36
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-2.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (CID 11492964) is methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O.
What is the InChIKey of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The InChIKey is XRMIKZAGKPOZHO-VPCXQMTMSA-N. The full InChI is InChI=1S/C11H14N2O7/c1-19-11(18)6-9(17)13(3-2-12-6)10-8(16)7(15)5(4-14)20-10/h2-3,5,7-8,10,14-16H,4H2,1H3/t5-,7-,8-,10-/m1/s1.
What are the key properties of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate has a molecular weight of 286.24 g/mol, XLogP of -2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 11492964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).