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

C12H16N2O7 — CID 59563126

IUPACmethyl 4-[(2R,3S,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)[C@]2(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-LMGSDTBKSA-N
MW300.27 g/mol
LogP-1.97
Rot. Bonds3

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

methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 59563126) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate
PubChem CID59563126
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namemethyl 4-[(2R,3S,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)[C@]2(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-LMGSDTBKSA-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,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate with MolForge

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Related Compounds

6-chloro-4-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 155540844
4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 155537688
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-3-oxo-3,4-dihydro-2-pyrazinecarboxylate
CID 11492964
Methyl 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 22662777
Methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 22662798
methyl 6-chloro-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 23521446
methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 59842230
methyl 4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 59842235
4-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 59842237
methyl 4-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxo-3,4-dihydro-2-pyrazinecarboxylate
CID 60126642
[(2R,3S,4R,5R)-5-(3-carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 60126660
[5-(3-Carbamoyl-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 60126670

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate (CID 59563126) is methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[(2R,3S,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)[C@]2(C)O)c1=O.
What is the InChIKey of methyl 4-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The InChIKey is QQOJNCLDAOAQLA-LMGSDTBKSA-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,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate?
methyl 4-[(2R,3S,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,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 59563126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).