7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

C23H25N5O4 — CID 659305

IUPAC7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C23H25N5O4/c1-27-20-19(21(30)26-23(27)31)28(14-17(29)15-32-18-10-6-3-7-11-18)22(25-20)24-13-12-16-8-4-2-5-9-16/h2-11,17,29H,12-15H2,1H3,(H,24,25)(H,26,30,31)
InChIKeyFJBLOXIGYXQGRP-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.52
Rot. Bonds9

About 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 659305) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID659305
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CC(O)COc1ccccc1
InChIInChI=1S/C23H25N5O4/c1-27-20-19(21(30)26-23(27)31)28(14-17(29)15-32-18-10-6-3-7-11-18)22(25-20)24-13-12-16-8-4-2-5-9-16/h2-11,17,29H,12-15H2,1H3,(H,24,25)(H,26,30,31)
InChIKeyFJBLOXIGYXQGRP-UHFFFAOYSA-N
XLogP1.52
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (CID 659305) is 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CC(O)COc1ccccc1.
What is the InChIKey of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is FJBLOXIGYXQGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-27-20-19(21(30)26-23(27)31)28(14-17(29)15-32-18-10-6-3-7-11-18)22(25-20)24-13-12-16-8-4-2-5-9-16/h2-11,17,29H,12-15H2,1H3,(H,24,25)(H,26,30,31).
What are the key properties of 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 435.48 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 659305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).