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

C16H19N5O4 — CID 3064731

IUPAC8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCOc1ccccc1
InChIInChI=1S/C16H19N5O4/c1-20-13-12(14(23)19-16(20)24)21(15(18-13)17-7-9-22)8-10-25-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24)
InChIKeySMCLVHVZVVGNSQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP-0.09
Rot. Bonds7

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

8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 3064731) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID3064731
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCOc1ccccc1
InChIInChI=1S/C16H19N5O4/c1-20-13-12(14(23)19-16(20)24)21(15(18-13)17-7-9-22)8-10-25-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24)
InChIKeySMCLVHVZVVGNSQ-UHFFFAOYSA-N
XLogP-0.09
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione with MolForge

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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-(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
Msx-2
CID 10046145
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 3064731) is 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCO)n2CCOc1ccccc1.
What is the InChIKey of 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is SMCLVHVZVVGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-20-13-12(14(23)19-16(20)24)21(15(18-13)17-7-9-22)8-10-25-11-5-3-2-4-6-11/h2-6,22H,7-10H2,1H3,(H,17,18)(H,19,23,24).
What are the key properties of 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 345.36 g/mol, XLogP of -0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3064731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).