8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C18H23N5O3 — CID 663866

IUPAC8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-3-4-10-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)11-12-26-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeyAPUCCTSFKPXLAN-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.71
Rot. Bonds8

About 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 663866) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID663866
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-3-4-10-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)11-12-26-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeyAPUCCTSFKPXLAN-UHFFFAOYSA-N
XLogP1.71
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Xanthine amine congener
CID 5697
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
8-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
8-(3-Methoxybenzyloxy)caffeine
CID 658198
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354

Frequently Asked Questions

What is the IUPAC name of 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 663866) is 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is CCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is APUCCTSFKPXLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-4-10-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)11-12-26-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,19,20)(H,21,24,25).
What are the key properties of 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).