2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate

C15H22N4O5 — CID 95631875

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
SMILESCCC[C@H](O)CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O5/c1-4-5-10(20)8-11(21)24-7-6-19-9-16-13-12(19)14(22)18(3)15(23)17(13)2/h9-10,20H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyYWDGQZKHFGGFCV-JTQLQIEISA-N
MW338.36 g/mol
LogP-0.47
Rot. Bonds7

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate (PubChem CID 95631875) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
PubChem CID95631875
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate
SMILESCCC[C@H](O)CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H22N4O5/c1-4-5-10(20)8-11(21)24-7-6-19-9-16-13-12(19)14(22)18(3)15(23)17(13)2/h9-10,20H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyYWDGQZKHFGGFCV-JTQLQIEISA-N
XLogP-0.47
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate with MolForge

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Related Compounds

7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dimethyl-7-[2-(4-propoxyphenoxy)ethyl]purine-2,6-dione
CID 17435767
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 33297738
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate (CID 95631875) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate is CCC[C@H](O)CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate?
The InChIKey is YWDGQZKHFGGFCV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O5/c1-4-5-10(20)8-11(21)24-7-6-19-9-16-13-12(19)14(22)18(3)15(23)17(13)2/h9-10,20H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate has a molecular weight of 338.36 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (3S)-3-hydroxyhexanoate is sourced from PubChem (CID 95631875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).