3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid

C12H14ClN5O3 — CID 123591133

IUPAC3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H14ClN5O3/c13-12-15-10(17-3-5-21-6-4-17)9-11(16-12)18(7-14-9)2-1-8(19)20/h7H,1-6H2,(H,19,20)
InChIKeyHFZJEILGGSHTRA-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.79
Rot. Bonds4

About 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid

3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid (PubChem CID 123591133) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
PubChem CID123591133
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
SMILESO=C(O)CCn1cnc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C12H14ClN5O3/c13-12-15-10(17-3-5-21-6-4-17)9-11(16-12)18(7-14-9)2-1-8(19)20/h7H,1-6H2,(H,19,20)
InChIKeyHFZJEILGGSHTRA-UHFFFAOYSA-N
XLogP0.79
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-chloro-9-[2-(oxan-2-yl)ethyl]purin-6-yl]morpholine
CID 141233569
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
CID 53320439
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
CID 168921173
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
CID 126580532
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-2,3-dihydropyrrole-1-carboxylic acid
CID 174232225
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
4-(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)morpholine
CID 167824678
1-hydroxy-7-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]heptan-2-one
CID 126580553
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid?
The IUPAC name of 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid (CID 123591133) is 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid?
The canonical SMILES for 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid is O=C(O)CCn1cnc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid?
The InChIKey is HFZJEILGGSHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c13-12-15-10(17-3-5-21-6-4-17)9-11(16-12)18(7-14-9)2-1-8(19)20/h7H,1-6H2,(H,19,20).
What are the key properties of 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid?
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid has a molecular weight of 311.73 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid is sourced from PubChem (CID 123591133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).