2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid

C11H16N4O5S — CID 78303863

IUPAC2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid
SMILESCOCCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H16N4O5S/c1-14-8-7(9(18)13-10(14)19)15(3-4-20-2)11(12-8)21-5-6(16)17/h7-8H,3-5H2,1-2H3,(H,16,17)(H,13,18,19)
InChIKeyKIURXPIVVBLJJE-UHFFFAOYSA-N
MW316.34 g/mol
LogP-1.00
Rot. Bonds5

About 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid

2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid (PubChem CID 78303863) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid
PubChem CID78303863
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid
SMILESCOCCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H16N4O5S/c1-14-8-7(9(18)13-10(14)19)15(3-4-20-2)11(12-8)21-5-6(16)17/h7-8H,3-5H2,1-2H3,(H,16,17)(H,13,18,19)
InChIKeyKIURXPIVVBLJJE-UHFFFAOYSA-N
XLogP-1.00
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid (CID 78303863) is 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid is COCCN1C(SCC(=O)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid?
The InChIKey is KIURXPIVVBLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-14-8-7(9(18)13-10(14)19)15(3-4-20-2)11(12-8)21-5-6(16)17/h7-8H,3-5H2,1-2H3,(H,16,17)(H,13,18,19).
What are the key properties of 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid?
2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid has a molecular weight of 316.34 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetic acid is sourced from PubChem (CID 78303863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).