8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C22H27N5O4 — CID 73350649

IUPAC8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@@H](C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C22H27N5O4/c1-14(2)10-11-26-18-19(24-21(26)31-15(3)12-23)25(4)22(30)27(20(18)29)13-17(28)16-8-6-5-7-9-16/h5-10,15H,11-13,23H2,1-4H3/t15-/m0/s1
InChIKeyHUFARPYCFLOJNO-HNNXBMFYSA-N
MW425.49 g/mol
LogP1.47
Rot. Bonds8

About 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 73350649) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID73350649
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(O[C@@H](C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C22H27N5O4/c1-14(2)10-11-26-18-19(24-21(26)31-15(3)12-23)25(4)22(30)27(20(18)29)13-17(28)16-8-6-5-7-9-16/h5-10,15H,11-13,23H2,1-4H3/t15-/m0/s1
InChIKeyHUFARPYCFLOJNO-HNNXBMFYSA-N
XLogP1.47
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66962908
8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
8-[[(1R,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]oxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11685887
8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 73349074
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-(2-methyl-3-oxo-3-phenylpropyl)purine-2,6-dione
CID 69450633
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953432
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
8-(1-amino-2-methylpropan-2-yl)sulfanyl-7-but-2-ynyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69451868
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 73350649) is 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(O[C@@H](C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is HUFARPYCFLOJNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14(2)10-11-26-18-19(24-21(26)31-15(3)12-23)25(4)22(30)27(20(18)29)13-17(28)16-8-6-5-7-9-16/h5-10,15H,11-13,23H2,1-4H3/t15-/m0/s1.
What are the key properties of 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 425.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 73350649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).