2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one

C11H14N6O2S — CID 137225019

IUPAC2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(SCCN3CCCC3=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H14N6O2S/c12-10-14-8-7(9(19)16-10)13-11(15-8)20-5-4-17-3-1-2-6(17)18/h1-5H2,(H4,12,13,14,15,16,19)
InChIKeyKHBUHESSNHSXIS-UHFFFAOYSA-N
MW294.34 g/mol
LogP-0.06
Rot. Bonds4

About 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one

2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one (PubChem CID 137225019) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one
PubChem CID137225019
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one
SMILESNc1nc2nc(SCCN3CCCC3=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H14N6O2S/c12-10-14-8-7(9(19)16-10)13-11(15-8)20-5-4-17-3-1-2-6(17)18/h1-5H2,(H4,12,13,14,15,16,19)
InChIKeyKHBUHESSNHSXIS-UHFFFAOYSA-N
XLogP-0.06
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N,N-dimethylacetamide
CID 137225021
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 135912760
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135464811
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 135461607
1-[2-(2-hydroxyethylsulfanyl)ethyl]pyrrolidin-2-one
CID 14553076
1-[2-(2-hydroxyphenyl)sulfanylethyl]pyrrolidin-2-one
CID 71925035
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
2-(2-oxopyrrolidin-1-yl)ethylazanium
CID 7446746
1-(2-silylethyl)pyrrolidin-2-one
CID 154480854
2-amino-8-(2-amino-4,4-dimethylpentyl)-1,7-dihydropurin-6-one
CID 136952842
arsane;1-(2-hydroxyethyl)pyrrolidin-2-one
CID 174911308
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one (CID 137225019) is 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one is Nc1nc2nc(SCCN3CCCC3=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one?
The InChIKey is KHBUHESSNHSXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c12-10-14-8-7(9(19)16-10)13-11(15-8)20-5-4-17-3-1-2-6(17)18/h1-5H2,(H4,12,13,14,15,16,19).
What are the key properties of 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one?
2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one has a molecular weight of 294.34 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 137225019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).