methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate

C11H13ClN2O7 — CID 22662798

IUPACmethyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cn(C2OC(CO)C(O)C2O)c1=O
InChIInChI=1S/C11H13ClN2O7/c1-20-11(19)6-9(18)14(2-5(12)13-6)10-8(17)7(16)4(3-15)21-10/h2,4,7-8,10,15-17H,3H2,1H3
InChIKeyMGWOMMACQWBWRU-UHFFFAOYSA-N
MW320.69 g/mol
LogP-1.71
Rot. Bonds3

About methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate

methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 22662798) has the molecular formula C11H13ClN2O7 and a molecular weight of 320.69 g/mol. Its IUPAC name is methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
PubChem CID22662798
Molecular FormulaC11H13ClN2O7
Molecular Weight320.69 g/mol
Exact Mass320.04
IUPAC Namemethyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cn(C2OC(CO)C(O)C2O)c1=O
InChIInChI=1S/C11H13ClN2O7/c1-20-11(19)6-9(18)14(2-5(12)13-6)10-8(17)7(16)4(3-15)21-10/h2,4,7-8,10,15-17H,3H2,1H3
InChIKeyMGWOMMACQWBWRU-UHFFFAOYSA-N
XLogP-1.71
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate (CID 22662798) is methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nc(Cl)cn(C2OC(CO)C(O)C2O)c1=O.
What is the InChIKey of methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
The InChIKey is MGWOMMACQWBWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O7/c1-20-11(19)6-9(18)14(2-5(12)13-6)10-8(17)7(16)4(3-15)21-10/h2,4,7-8,10,15-17H,3H2,1H3.
What are the key properties of methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate?
methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate has a molecular weight of 320.69 g/mol, XLogP of -1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 22662798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).