(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid

C15H22N6O4 — CID 118556965

IUPAC(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(N(C)CCO)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C15H22N6O4/c1-3-21-12-11(18-14(21)19(2)6-7-22)13(17-9-16-12)25-10-4-5-20(8-10)15(23)24/h9-10,22H,3-8H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyOSKWQCXXSQOKNV-JTQLQIEISA-N
MW350.38 g/mol
LogP0.41
Rot. Bonds6

About (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 118556965) has the molecular formula C15H22N6O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID118556965
Molecular FormulaC15H22N6O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
SMILESCCn1c(N(C)CCO)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21
InChIInChI=1S/C15H22N6O4/c1-3-21-12-11(18-14(21)19(2)6-7-22)13(17-9-16-12)25-10-4-5-20(8-10)15(23)24/h9-10,22H,3-8H2,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyOSKWQCXXSQOKNV-JTQLQIEISA-N
XLogP0.41
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309530
tert-butyl (3S)-3-[9-ethyl-8-[2-methoxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118565178
tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 135309531
3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
CID 135309552
cyclopentyl-[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 123396756
[3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-spiro[2.4]heptan-2-ylmethanone
CID 123399417
1-[3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90157622
(3S)-3-[8-(4-imidazol-1-ylphenyl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylic acid
CID 118556951
cyclopropyl-[3-[9-ethyl-8-[4-(trifluoromethyl)phenyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90158247
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166453
(3,3-difluoroazetidin-1-yl)-[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]methanone
CID 90166529

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid (CID 118556965) is (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid is CCn1c(N(C)CCO)nc2c(O[C@H]3CCN(C(=O)O)C3)ncnc21.
What is the InChIKey of (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is OSKWQCXXSQOKNV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N6O4/c1-3-21-12-11(18-14(21)19(2)6-7-22)13(17-9-16-12)25-10-4-5-20(8-10)15(23)24/h9-10,22H,3-8H2,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid?
(3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[9-ethyl-8-[2-hydroxyethyl(methyl)amino]purin-6-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118556965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).