3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione

C17H21N5O2 — CID 672194

IUPAC3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
SMILESC[C@H](NCCn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C17H21N5O2/c1-12(13-7-5-4-6-8-13)18-9-10-22-16(23)14-15(19-11-20(14)2)21(3)17(22)24/h4-8,11-12,18H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJXIXTDVBOYHMCW-LBPRGKRZSA-N
MW327.39 g/mol
LogP0.78
Rot. Bonds5

About 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione

3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione (PubChem CID 672194) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
PubChem CID672194
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
SMILESC[C@H](NCCn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1
InChIInChI=1S/C17H21N5O2/c1-12(13-7-5-4-6-8-13)18-9-10-22-16(23)14-15(19-11-20(14)2)21(3)17(22)24/h4-8,11-12,18H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJXIXTDVBOYHMCW-LBPRGKRZSA-N
XLogP0.78
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51217863
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
1,3,7-trimethylpurine-2,6-dione
CID 131953138
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione (CID 672194) is 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione is C[C@H](NCCn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1.
What is the InChIKey of 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione?
The InChIKey is JXIXTDVBOYHMCW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12(13-7-5-4-6-8-13)18-9-10-22-16(23)14-15(19-11-20(14)2)21(3)17(22)24/h4-8,11-12,18H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione?
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione has a molecular weight of 327.39 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione is sourced from PubChem (CID 672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).