8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C21H27N5O3 — CID 73349074

IUPAC8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(OC[C@@H](N)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N5O3/c1-14(2)10-11-26-17-18(24(3)21(28)25(4)19(17)27)23-20(26)29-13-16(22)12-15-8-6-5-7-9-15/h5-10,16H,11-13,22H2,1-4H3/t16-/m0/s1
InChIKeyNQWIIWFPWNUDTD-INIZCTEOSA-N
MW397.48 g/mol
LogP1.35
Rot. Bonds7

About 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 73349074) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID73349074
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(OC[C@@H](N)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H27N5O3/c1-14(2)10-11-26-17-18(24(3)21(28)25(4)19(17)27)23-20(26)29-13-16(22)12-15-8-6-5-7-9-15/h5-10,16H,11-13,22H2,1-4H3/t16-/m0/s1
InChIKeyNQWIIWFPWNUDTD-INIZCTEOSA-N
XLogP1.35
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

8-[(2S)-1-aminopropan-2-yl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 73350649
8-[[(1S,2R)-2-aminocyclohexyl]methoxy]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 11533082
3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029386
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
CID 73356668
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
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-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388
8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66962908
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 73349074) is 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(OC[C@@H](N)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is NQWIIWFPWNUDTD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(2)10-11-26-17-18(24(3)21(28)25(4)19(17)27)23-20(26)29-13-16(22)12-15-8-6-5-7-9-15/h5-10,16H,11-13,22H2,1-4H3/t16-/m0/s1.
What are the key properties of 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-amino-3-phenylpropoxy]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 73349074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).