1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

C10H8ClN5O3 — CID 168692060

IUPAC1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc(Cl)nc3nc[nH]c23)C1
InChIInChI=1S/C10H8ClN5O3/c11-10-14-7-6(12-3-13-7)8(15-10)16-2-4(9(18)19)1-5(16)17/h3-4H,1-2H2,(H,18,19)(H,12,13,14,15)
InChIKeyJRJKUTSNJCNNNX-UHFFFAOYSA-N
MW281.66 g/mol
LogP0.44
Rot. Bonds2

About 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168692060) has the molecular formula C10H8ClN5O3 and a molecular weight of 281.66 g/mol. Its IUPAC name is 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168692060
Molecular FormulaC10H8ClN5O3
Molecular Weight281.66 g/mol
Exact Mass281.03
IUPAC Name1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2nc(Cl)nc3nc[nH]c23)C1
InChIInChI=1S/C10H8ClN5O3/c11-10-14-7-6(12-3-13-7)8(15-10)16-2-4(9(18)19)1-5(16)17/h3-4H,1-2H2,(H,18,19)(H,12,13,14,15)
InChIKeyJRJKUTSNJCNNNX-UHFFFAOYSA-N
XLogP0.44
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylic acid
CID 168692424
1-(2-chloro-7H-purin-6-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671942
methyl 5-oxo-1-(7H-purin-6-yl)pyrrolidine-3-carboxylate
CID 168695495
1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263
1-(2-amino-7H-purin-6-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505942
1-(2-chloro-7H-purin-6-yl)-N,N-dimethylpyrrolidin-3-amine
CID 104787342
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(6-chloro-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663822
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
1-(2-chloro-7H-purin-6-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 104787392
1-(2,6-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168698527
methyl 1-(2,5-dichloropyrimidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694945

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168692060) is 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2nc(Cl)nc3nc[nH]c23)C1.
What is the InChIKey of 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JRJKUTSNJCNNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O3/c11-10-14-7-6(12-3-13-7)8(15-10)16-2-4(9(18)19)1-5(16)17/h3-4H,1-2H2,(H,18,19)(H,12,13,14,15).
What are the key properties of 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 281.66 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-7H-purin-6-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168692060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).