8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

C23H25N5O4 — CID 1399580

IUPAC8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCOc1ccccc1
InChIInChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(13-15-32-18-10-6-3-7-11-18)22(24-20)27(12-14-29)16-17-8-4-2-5-9-17/h2-11,29H,12-16H2,1H3,(H,25,30,31)
InChIKeyMABPROHCVFOXIW-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.50
Rot. Bonds9

About 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione

8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 1399580) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID1399580
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCOc1ccccc1
InChIInChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(13-15-32-18-10-6-3-7-11-18)22(24-20)27(12-14-29)16-17-8-4-2-5-9-17/h2-11,29H,12-16H2,1H3,(H,25,30,31)
InChIKeyMABPROHCVFOXIW-UHFFFAOYSA-N
XLogP1.50
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 1399580) is 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N(CCO)Cc1ccccc1)n2CCOc1ccccc1.
What is the InChIKey of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is MABPROHCVFOXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-26-20-19(21(30)25-23(26)31)28(13-15-32-18-10-6-3-7-11-18)22(24-20)27(12-14-29)16-17-8-4-2-5-9-17/h2-11,29H,12-16H2,1H3,(H,25,30,31).
What are the key properties of 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 435.48 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 1399580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).