S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C11H12N6O2S — CID 168707019

IUPACS-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(N)c3[nH]cnc3n2)C1
InChIInChI=1S/C11H12N6O2S/c1-5(18)20-6-2-7(19)17(3-6)11-15-9(12)8-10(16-11)14-4-13-8/h4,6H,2-3H2,1H3,(H3,12,13,14,15,16)
InChIKeyHKDNMEJKDZGRGO-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.32
Rot. Bonds2

About S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707019) has the molecular formula C11H12N6O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707019
Molecular FormulaC11H12N6O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC NameS-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(N)c3[nH]cnc3n2)C1
InChIInChI=1S/C11H12N6O2S/c1-5(18)20-6-2-7(19)17(3-6)11-15-9(12)8-10(16-11)14-4-13-8/h4,6H,2-3H2,1H3,(H3,12,13,14,15,16)
InChIKeyHKDNMEJKDZGRGO-UHFFFAOYSA-N
XLogP0.32
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(6-amino-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663911
S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705384
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
S-[1-(2-amino-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707292
1-(6-chloro-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663822
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168705901
S-(5-oxo-1-quinolin-8-ylpyrrolidin-3-yl) ethanethioate
CID 168707029
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955

Frequently Asked Questions

What is the IUPAC name of S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707019) is S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(N)c3[nH]cnc3n2)C1.
What is the InChIKey of S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is HKDNMEJKDZGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2S/c1-5(18)20-6-2-7(19)17(3-6)11-15-9(12)8-10(16-11)14-4-13-8/h4,6H,2-3H2,1H3,(H3,12,13,14,15,16).
What are the key properties of S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 292.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).