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

C18H23N5O3 — CID 3877450

IUPAC8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
InChIKeyAUXOPXDJSQZIPE-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.71
Rot. Bonds7

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

8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 3877450) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID3877450
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
InChIKeyAUXOPXDJSQZIPE-UHFFFAOYSA-N
XLogP1.71
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 3877450) is 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is AUXOPXDJSQZIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-12(2)19-17-20-15-14(16(24)21-18(25)22(15)3)23(17)10-11-26-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,19,20)(H,21,24,25).
What are the key properties of 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 3877450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).